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Chemical ID: 5674743

CCCOc1ccc(cc1OC)C2C(=C(c3ccc(cc3)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5674743

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(3-methoxy-4-propoxy-phenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(p-tolyl)methanolate

SMILES [?]:

CCCOc1ccc(cc1OC)C2C(=C(c3ccc(cc3)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C27H34N2O5/c1-6-16-34-21-13-12-20(17-22(21)33-5)24-23(25(30)19-10-8-18(2)9-11-19)26(31)27(32)29(24)15-7-14-28(3)4/h8-13,17,24,30H,6-7,14-16H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,22,33,34,12,2,30,18,20,17,21,7,6,31,29,3,9,19,16,8,5,10,14,13,15,24,26,32,28,23,25,27,11,4/E:(3,4)(8,9)(10,11)/rA:34cCCCOCCCCCCOCCCCCCCCCCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s15;s14;d24;s24;d26;s13s26;s28;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.7371
Area:	718.191
Solvation:	-61.6918
Coulombic:	-15.5686

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.569
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.55
LogP (Chemaxon):	-0.43

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value