chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide

C27H39Cl2N6O3+ — CID 166087022

About chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide

chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide (PubChem CID 166087022) has the molecular formula C27H39Cl2N6O3+ and a molecular weight of 566.55 g/mol. Its IUPAC name is chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide
• PubChem CID: 166087022
• Molecular Formula: C27H39Cl2N6O3+
• Molecular Weight: 566.55 g/mol
• Exact Mass: 565.25
• IUPAC Name: chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide
• SMILES: CCl.CN(COC[n+]1cccc(C(=O)NCCCCN=C(N)N)c1)C1(c2ccccc2Cl)CCCCC1=O
• InChI: InChI=1S/C26H35ClN6O3.CH3Cl/c1-32(26(13-5-4-12-23(26)34)21-10-2-3-11-22(21)27)18-36-19-33-16-8-9-20(17-33)24(35)30-14-6-7-15-31-25(28)29;1-2/h2-3,8-11,16-17H,4-7,12-15,18-19H2,1H3,(H4-,28,29,30,31,35);1H3/p+1
• InChIKey: FUIGOJOBCQUNHV-UHFFFAOYSA-O
• XLogP: 3.17
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide?

The IUPAC name of chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide (CID 166087022) is chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide.

What is the SMILES notation for chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide?

The canonical SMILES for chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide is CCl.CN(COC[n+]1cccc(C(=O)NCCCCN=C(N)N)c1)C1(c2ccccc2Cl)CCCCC1=O.

What is the InChIKey of chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide?

The InChIKey is FUIGOJOBCQUNHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35ClN6O3.CH3Cl/c1-32(26(13-5-4-12-23(26)34)21-10-2-3-11-22(21)27)18-36-19-33-16-8-9-20(17-33)24(35)30-14-6-7-15-31-25(28)29;1-2/h2-3,8-11,16-17H,4-7,12-15,18-19H2,1H3,(H4-,28,29,30,31,35);1H3/p+1.

What are the key properties of chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide?

chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide has a molecular weight of 566.55 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 166087022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).