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Chemical ID: 7460162

c1cc(cc(c1)Cl)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CCC[NH+]5CCOCC5

Chemical ID:

7460162

Name [?]:

[2-(3-chlorophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate

SMILES [?]:

c1cc(cc(c1)Cl)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CCC[NH+]5CCOCC5

InChi [?]:

InChI=1/C26H27ClN2O6/c27-19-4-1-3-17(15-19)23-22(24(30)18-5-6-20-21(16-18)35-14-13-34-20)25(31)26(32)29(23)8-2-7-28-9-11-33-12-10-28/h1,3-6,15-16,23,30H,2,7-14H2

InChi Info:

AuxInfo=1/1/N:1,28,2,6,12,13,29,27,31,35,32,34,19,18,4,16,3,11,5,14,15,9,8,10,22,24,7,30,26,21,23,25,33,20,17/E:(9,10)(11,12)/rA:35cCCCCCCClCCCCCCCCCOCCOO-COCONCCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s10;s9;d22;s22;d24;s8s24;s26;s27;s28;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇ClN₂O₆
All Atoms:	62
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.0043
Area:	707.151
Solvation:	-60.6831
Coulombic:	-24.2897

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	498.955
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.61
LogP (Chemaxon):	-0.75

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