5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide

C31H40ClN7O4 — CID 144662894

About 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide

5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 144662894) has the molecular formula C31H40ClN7O4 and a molecular weight of 610.16 g/mol. Its IUPAC name is 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 144662894
• Molecular Formula: C31H40ClN7O4
• Molecular Weight: 610.16 g/mol
• Exact Mass: 609.28
• IUPAC Name: 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide
• SMILES: [H]/N=C(/c1ccc(C(=O)NC2=CC=C(OCC(=O)NCCCCCCN)C(C)C2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
• InChI: InChI=1S/C31H40ClN7O4/c1-20-25(43-19-27(40)35-17-7-5-4-6-16-33)14-13-24(28(20)31(42)38-26-15-12-23(32)18-36-26)37-30(41)22-10-8-21(9-11-22)29(34)39(2)3/h8-15,18,20,28,34H,4-7,16-17,19,33H2,1-3H3,(H,35,40)(H,37,41)(H,36,38,42)/b34-29-
• InChIKey: KRMPIFLTLFMGNE-BNIPGBBVSA-N
• XLogP: 3.68
• TPSA: 162.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.16
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide (CID 144662894) is 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide is [H]/N=C(/c1ccc(C(=O)NC2=CC=C(OCC(=O)NCCCCCCN)C(C)C2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.

What is the InChIKey of 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide?

The InChIKey is KRMPIFLTLFMGNE-BNIPGBBVSA-N. The full InChI is InChI=1S/C31H40ClN7O4/c1-20-25(43-19-27(40)35-17-7-5-4-6-16-33)14-13-24(28(20)31(42)38-26-15-12-23(32)18-36-26)37-30(41)22-10-8-21(9-11-22)29(34)39(2)3/h8-15,18,20,28,34H,4-7,16-17,19,33H2,1-3H3,(H,35,40)(H,37,41)(H,36,38,42)/b34-29-.

What are the key properties of 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide?

5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 610.16 g/mol, XLogP of 3.68, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(6-aminohexylamino)-2-oxoethoxy]-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-6-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 144662894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).