(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate

C29H40N7O4S+ — CID 59107231

IUPAC(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3C(C)CC(C)CC3C)=C(C#N)c3nc[n+](C)n32)c(C)c1
InChIInChI=1S/C29H40N7O4S/c1-8-35(12-11-32-41(7,38)39)22-9-10-24(19(3)15-22)33-28-25(23(16-30)27-31-17-34(6)36(27)28)29(37)40-26-20(4)13-18(2)14-21(26)5/h9-10,15,17-18,20-21,26,32H,8,11-14H2,1-7H3/q+1
InChIKeyUGDQQMHDJIZQSW-UHFFFAOYSA-N
MW582.75 g/mol
LogP2.87
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate

(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate (PubChem CID 59107231) has the molecular formula C29H40N7O4S+ and a molecular weight of 582.75 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate
PubChem CID59107231
Molecular FormulaC29H40N7O4S+
Molecular Weight582.75 g/mol
Exact Mass582.29
IUPAC Name(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3C(C)CC(C)CC3C)=C(C#N)c3nc[n+](C)n32)c(C)c1
InChIInChI=1S/C29H40N7O4S/c1-8-35(12-11-32-41(7,38)39)22-9-10-24(19(3)15-22)33-28-25(23(16-30)27-31-17-34(6)36(27)28)29(37)40-26-20(4)13-18(2)14-21(26)5/h9-10,15,17-18,20-21,26,32H,8,11-14H2,1-7H3/q+1
InChIKeyUGDQQMHDJIZQSW-UHFFFAOYSA-N
XLogP2.87
TPSA133.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate (CID 59107231) is (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3C(C)CC(C)CC3C)=C(C#N)c3nc[n+](C)n32)c(C)c1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate?
The InChIKey is UGDQQMHDJIZQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N7O4S/c1-8-35(12-11-32-41(7,38)39)22-9-10-24(19(3)15-22)33-28-25(23(16-30)27-31-17-34(6)36(27)28)29(37)40-26-20(4)13-18(2)14-21(26)5/h9-10,15,17-18,20-21,26,32H,8,11-14H2,1-7H3/q+1.
What are the key properties of (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate?
(2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[1,2-b][1,2,4]triazol-3-ium-6-carboxylate is sourced from PubChem (CID 59107231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).