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Chemical ID: 7195340

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCC[NH+]4CCOCC4)O

Chemical ID:

7195340

Name [?]:

3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-phenyl-5H-pyrrol-2-one

SMILES [?]:

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C28H34N2O5/c1-3-16-35-22-10-11-23(20(2)19-22)26(31)24-25(21-8-5-4-6-9-21)30(28(33)27(24)32)13-7-12-29-14-17-34-18-15-29/h4-6,8-11,19,25,32H,3,7,12-18H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,11,2,23,22,24,27,21,25,6,7,28,26,30,34,3,31,33,10,9,20,5,8,14,19,12,15,16,29,18,13,35,17,32,4/E:(5,6)(8,9)(14,15)(17,18)/rA:35cCCCOCCCCCCCCOCCCONCCCCCCCCCCN+CCOCCO/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;s18;s26;s27;s28;s29;s30;s31;s32;s29s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₂O₅₊
All Atoms:	70
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.9335
Area:	720.003
Solvation:	-38.9336
Coulombic:	-25.5814

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.588
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.14
LogP (Chemaxon):	1.2

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