ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5712577

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccnc4)[O-]

Chemical ID:

5712577

Name [?]:

(4-isobutoxy-3-methyl-phenyl)-[1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccnc4)[O-]

InChi [?]:

InChI=1/C27H33N3O5/c1-18(2)17-35-22-7-6-20(15-19(22)3)25(31)23-24(21-5-4-8-28-16-21)30(27(33)26(23)32)10-9-29-11-13-34-14-12-29/h4-8,15-16,18,24,31H,9-14,17H2,1-3H3

InChi Info:

AuxInfo=1/1/N:11,12,1,31,30,5,6,32,22,21,24,28,25,27,3,34,9,10,2,4,29,7,14,15,13,19,17,33,23,16,35,20,18,26,8/E:(1,2)(11,12)(13,14)/rA:35cCCCCCCCOCCCCCCCNCOCOCCN+CCOCCCCCCNCO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s25;s26;s23s27;s15;s29;d30;s31;d32;d29s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₃O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.554
Area:	695.632
Solvation:	-57.9448
Coulombic:	-20.7392

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	479.568
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.98
LogP (Chemaxon):	0.51

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value