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Chemical ID: 7462512

C[NH+](C)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccncc4

Chemical ID:

7462512

Name [?]:

(4-benzyloxyphenyl)-[1-(2-dimethylammonioethyl)-4,5-dioxo-2-(4-pyridyl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

C[NH+](C)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccncc4

InChi [?]:

InChI=1/C27H27N3O4/c1-29(2)16-17-30-24(20-12-14-28-15-13-20)23(26(32)27(30)33)25(31)21-8-10-22(11-9-21)34-18-19-6-4-3-5-7-19/h3-15,24,31H,16-18H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,21,20,22,19,23,11,15,12,14,30,34,31,33,4,5,17,18,29,10,13,8,7,9,25,27,32,2,6,24,26,28,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34cCN+CCCNCCCCCCCCCOCCCCCCCO-COCOCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;d19;s20;d21;d18s22;s9;s8;d25;s6s25;d27;s7;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₄
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.7932
Area:	673.804
Solvation:	-57.6383
Coulombic:	-15.7229

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.521
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.78
LogP (Chemaxon):	-0.53

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value