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Chemical ID: 7195374

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CC[NH+](C)C)O

Chemical ID:

7195374

Name [?]:

2-[3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-2-oxo-5-(3-phenoxyphenyl)-5H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CC[NH+](C)C)O

InChi [?]:

InChI=1/C31H34N2O5/c1-5-18-37-24-14-15-26(21(2)19-24)29(34)27-28(33(17-16-32(3)4)31(36)30(27)35)22-10-9-13-25(20-22)38-23-11-7-6-8-12-23/h6-15,19-20,28,35H,5,16-18H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,11,36,37,2,30,29,31,22,21,28,32,23,6,7,34,33,3,10,25,9,20,27,5,24,8,14,19,12,15,16,35,18,13,38,17,4,26/E:(3,4)(7,8)(11,12)/rA:38cCCCOCCCCCCCCOCCCONCCCCCCCOCCCCCCCCN+CCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s27;d28;s29;d30;d27s31;s18;s33;s34;s35;s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₅N₂O₅₊
All Atoms:	73
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.9216
Area:	746.196
Solvation:	-39.5765
Coulombic:	-26.4593

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	515.62
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.67
LogP (Chemaxon):	2.14

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