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Chemical ID: 7454426

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccc(c4)N(=O)=O)[O-]

Chemical ID:

7454426

Name [?]:

(4-isobutoxyphenyl)-[2-(3-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccc(c4)N(=O)=O)[O-]

InChi [?]:

InChI=1/C27H31N3O7/c1-18(2)17-37-22-8-6-19(7-9-22)25(31)23-24(20-4-3-5-21(16-20)30(34)35)29(27(33)26(23)32)11-10-28-12-14-36-15-13-28/h3-9,16,18,24,31H,10-15,17H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,30,29,31,8,10,7,11,21,20,23,27,24,26,33,4,2,9,28,32,6,13,14,12,18,16,22,15,34,37,19,17,35,36,25,5/E:(1,2)(6,7)(8,9)(12,13)(14,15)(34,35)/CRV:30.5/rA:37cCCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCNOOO-/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s24;s25;s22s26;s14;s28;d29;s30;d31;d28s32;s32;d34;d34;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁N₃O₇
All Atoms:	68
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-46.3455
Area:	705.585
Solvation:	-63.9851
Coulombic:	-26.8438

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	509.551
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.89
LogP (Chemaxon):	1.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value