3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride

C38H54Cl2N8O7 — CID 122186867

About 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride

3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride (PubChem CID 122186867) has the molecular formula C38H54Cl2N8O7 and a molecular weight of 805.80 g/mol. Its IUPAC name is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride.

Molecular Properties

• Compound Name: 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
• PubChem CID: 122186867
• Molecular Formula: C38H54Cl2N8O7
• Molecular Weight: 805.80 g/mol
• Exact Mass: 804.35
• IUPAC Name: 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
• SMILES: Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCCO)cc3)(CCCc3ccc(OCC(=O)NCCCO)cc3)C2)nc1Cl.[Cl-]
• InChI: InChI=1S/C38H53ClN8O7.ClH/c39-35-37(41)46-36(40)34(45-35)38(52)44-29-8-3-21-47(24-29,19-1-6-27-9-13-30(14-10-27)53-25-32(50)42-17-4-22-48)20-2-7-28-11-15-31(16-12-28)54-26-33(51)43-18-5-23-49;/h9-16,29,48-49H,1-8,17-26H2,(H6-,40,41,42,43,44,46,50,51,52);1H/t29-;/m0./s1
• InChIKey: DDNJBCVKJFTXST-JMAPEOGHSA-N
• XLogP: -0.97
• TPSA: 224.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.80
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride (CID 122186867) is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride.

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

The canonical SMILES for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride is Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCCO)cc3)(CCCc3ccc(OCC(=O)NCCCO)cc3)C2)nc1Cl.[Cl-].

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

The InChIKey is DDNJBCVKJFTXST-JMAPEOGHSA-N. The full InChI is InChI=1S/C38H53ClN8O7.ClH/c39-35-37(41)46-36(40)34(45-35)38(52)44-29-8-3-21-47(24-29,19-1-6-27-9-13-30(14-10-27)53-25-32(50)42-17-4-22-48)20-2-7-28-11-15-31(16-12-28)54-26-33(51)43-18-5-23-49;/h9-16,29,48-49H,1-8,17-26H2,(H6-,40,41,42,43,44,46,50,51,52);1H/t29-;/m0./s1.

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

3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride has a molecular weight of 805.80 g/mol, XLogP of -0.97, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride is sourced from PubChem (CID 122186867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).