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Chemical ID: 7184372

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)OC)OC)c3cc(c(c(c3)OC)OC)OC

Chemical ID:

7184372

Name [?]:

3-[4-(3,4-dimethoxybenzoyl)-3-hydroxy-2-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)OC)OC)c3cc(c(c(c3)OC)OC)OC

InChi [?]:

InChI=1/C27H34N2O8/c1-28(2)11-8-12-29-23(17-14-20(35-5)26(37-7)21(15-17)36-6)22(25(31)27(29)32)24(30)16-9-10-18(33-3)19(13-16)34-4/h9-10,13-15,23,31H,8,11-12H2,1-7H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,25,23,33,37,35,5,17,18,4,6,21,31,27,16,26,19,20,30,28,9,8,14,10,29,11,2,7,15,13,12,24,22,32,36,34/E:(1,2)(5,6)(14,15)(20,21)(35,36)/rA:37cCN+CCCCNCCCCOOCOCCCCCCOCOCCCCCCCOCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s8;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s28;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₂O₈₊
All Atoms:	72
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-25.5645
Area:	738.744
Solvation:	-44.0331
Coulombic:	-44.9227

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	515.576
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.31
LogP (Chemaxon):	-1.91

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