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Chemical ID: 5698385

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)Cl)[O-]

Chemical ID:

5698385

Name [?]:

[2-(4-chlorophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)Cl)[O-]

InChi [?]:

InChI=1/C27H31ClN2O5/c1-2-16-35-22-10-6-20(7-11-22)25(31)23-24(19-4-8-21(28)9-5-19)30(27(33)26(23)32)13-3-12-29-14-17-34-18-15-29/h4-11,24,31H,2-3,12-18H2,1H3

InChi Info:

AuxInfo=1/1/N:1,2,20,29,33,7,9,30,32,6,10,21,19,23,27,3,24,26,28,8,31,5,12,13,11,17,15,34,22,14,35,18,16,25,4/E:(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/rA:35cCCCOCCCCCCCCCNCOCOCCCN+CCOCCCCCCCCClO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s25;s22s26;s13;s28;d29;s30;d31;d28s32;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁ClN₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.3073
Area:	725.971
Solvation:	-59.4566
Coulombic:	-16.564

Bond Count [?]

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

Chemical Properties

Molecular Weight:	498.998
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.68
LogP (Chemaxon):	0.8

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