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Chemical ID: 7136085

C[NH+](C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)N(C)C

Chemical ID:

7136085

Name [?]:

2-[2-(4-dimethylaminophenyl)-4-hydroxy-3-(4-methoxybenzoyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)N(C)C

InChi [?]:

InChI=1/C24H29N3O4/c1-25(2)14-15-27-21(16-6-10-18(11-7-16)26(3)4)20(23(29)24(27)30)22(28)17-8-12-19(31-5)13-9-17/h6-13,21,29H,14-15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,30,31,22,24,28,16,20,25,27,17,19,4,5,23,15,26,18,8,7,13,9,10,2,29,6,14,12,11,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:31cCN+CCCNCCCCOOCOCCCCCCOCCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s7;s23;d24;s25;d26;d23s27;s26;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₀N₃O₄₊
All Atoms:	61
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.9618
Area:	658.647
Solvation:	-37.4279
Coulombic:	-24.9354

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.513
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.18
LogP (Chemaxon):	-0.2

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