3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride

C30H40Cl2N6O3 — CID 137440326

About 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride

3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride (PubChem CID 137440326) has the molecular formula C30H40Cl2N6O3 and a molecular weight of 603.60 g/mol. Its IUPAC name is 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride.

Molecular Properties

• Compound Name: 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
• PubChem CID: 137440326
• Molecular Formula: C30H40Cl2N6O3
• Molecular Weight: 603.60 g/mol
• Exact Mass: 602.25
• IUPAC Name: 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
• SMILES: COc1ccc(CCC[N+]2(CCCc3ccc(OC)cc3)CCC[C@@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
• InChI: InChI=1S/C30H39ClN6O3.ClH/c1-39-24-13-9-21(10-14-24)6-3-17-37(18-4-7-22-11-15-25(40-2)16-12-22)19-5-8-23(20-37)34-30(38)26-28(32)36-29(33)27(31)35-26;/h9-16,23H,3-8,17-20H2,1-2H3,(H4-,32,33,34,36,38);1H/t23-;/m1./s1
• InChIKey: MVGFKWICNAXJFR-GNAFDRTKSA-N
• XLogP: 1.29
• TPSA: 125.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?

The IUPAC name of 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride (CID 137440326) is 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride.

What is the SMILES notation for 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?

The canonical SMILES for 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride is COc1ccc(CCC[N+]2(CCCc3ccc(OC)cc3)CCC[C@@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-].

What is the InChIKey of 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?

The InChIKey is MVGFKWICNAXJFR-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H39ClN6O3.ClH/c1-39-24-13-9-21(10-14-24)6-3-17-37(18-4-7-22-11-15-25(40-2)16-12-22)19-5-8-23(20-37)34-30(38)26-28(32)36-29(33)27(31)35-26;/h9-16,23H,3-8,17-20H2,1-2H3,(H4-,32,33,34,36,38);1H/t23-;/m1./s1.

What are the key properties of 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride?

3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride has a molecular weight of 603.60 g/mol, XLogP of 1.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[(3R)-1,1-bis[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride is sourced from PubChem (CID 137440326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).