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Chemical ID: 6837315

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4OC)OC)C(=O)Nc5ccc[nH+]c5

Chemical ID:

6837315

Name [?]:

2-(2,4-dimethoxyphenyl)-4-methyl-N-(1H-pyridin-5-yl)-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4OC)OC)C(=O)Nc5ccc[nH+]c5

InChi [?]:

InChI=1/C24H22N6O3S/c1-14-20(23(31)27-15-6-4-10-25-13-15)21(17-9-8-16(32-2)12-18(17)33-3)30-24(26-14)28-22(29-30)19-7-5-11-34-19/h4-13,21H,1-3H3,(H,27,31)(H,26,28,29)/p+1

InChi Info:

AuxInfo=1/1/N:1,25,23,31,12,30,11,18,17,32,13,20,34,2,29,19,16,21,10,3,4,8,26,6,33,15,28,7,9,5,27,24,22,14/rA:34cCCCCNCNCNCCCCSNCCCCCCOCOCCONCCCCN+C/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s21;s22;s19;s24;s3;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₆O₃S+
All Atoms:	57
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.0223
Area:	679.99
Solvation:	-39.022
Coulombic:	-49.8569

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	475.544
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.72
LogP (Chemaxon):	2.17

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