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Chemical ID: 5665136

CCCOc1cccc(c1)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CCC[NH+]4CCOCC4

Chemical ID:

5665136

Name [?]:

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

SMILES [?]:

CCCOc1cccc(c1)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CCC[NH+]4CCOCC4

InChi [?]:

InChI=1/C27H32N2O5/c1-2-16-34-22-11-6-10-21(19-22)24-23(25(30)20-8-4-3-5-9-20)26(31)27(32)29(24)13-7-12-28-14-17-33-18-15-28/h3-6,8-11,19,24,30H,2,7,12-18H2,1H3

InChi Info:

AuxInfo=1/1/N:1,2,17,16,18,7,27,15,19,8,6,28,26,30,34,3,31,33,10,14,9,5,12,11,13,21,23,29,25,20,22,24,32,4/E:(4,5)(8,9)(14,15)(17,18)/rA:34cCCCOCCCCCCCCCCCCCCCO-COCONCCCN+CCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;s25;s26;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.255
Area:	702.534
Solvation:	-60.8184
Coulombic:	-15.1454

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	464.553
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.06
LogP (Chemaxon):	0.27

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