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Chemical ID: 7137767

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OC)c3cccnc3

Chemical ID:

7137767

Name [?]:

diethyl-[2-[3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-2-oxo-5-(3-pyridyl)-5H-pyrrol-1-yl]ethyl]ammonium

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OC)c3cccnc3

InChi [?]:

InChI=1/C24H29N3O4/c1-5-26(6-2)12-13-27-21(18-8-7-11-25-15-18)20(23(29)24(27)30)22(28)17-9-10-19(31-4)16(3)14-17/h7-11,14-15,21,29H,5-6,12-13H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,23,25,2,4,28,27,18,19,29,6,7,22,31,21,17,26,20,10,9,15,11,12,30,3,8,16,14,13,24/E:(1,2)(5,6)/rA:31cCCN+CCCCNCCCCOOCOCCCCCCCOCCCCCNC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s20;s24;s9;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-19.8089
Area:	644.741
Solvation:	-35.9274
Coulombic:	-22.6953

Bond Count [?]

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

Chemical Properties

Molecular Weight:	424.513
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.79
LogP (Chemaxon):	-0.8

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value