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Chemical ID: 7157963

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCC[NH+](C)C)O

Chemical ID:

7157963

Name [?]:

3-[4-hydroxy-3-(4-isopropoxybenzoyl)-2-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C27H32N2O6/c1-17(2)35-21-13-11-19(12-14-21)24(30)22-23(18-7-9-20(10-8-18)27(33)34-5)29(26(32)25(22)31)16-6-15-28(3)4/h7-14,17,23,31H,6,15-16H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,33,34,28,30,20,24,21,23,7,9,6,10,31,29,2,19,8,22,5,13,18,11,14,15,25,32,17,12,35,16,26,27,4/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCCOOCCCCN+CCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s17;s29;s30;s31;s32;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₂O₆₊
All Atoms:	68
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.576
Area:	730.423
Solvation:	-37.8366
Coulombic:	-39.7018

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	481.561
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.14
LogP (Chemaxon):	-0.6

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