3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C33H46ClN9O4 — CID 169109813

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 169109813) has the molecular formula C33H46ClN9O4 and a molecular weight of 668.24 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 169109813
• Molecular Formula: C33H46ClN9O4
• Molecular Weight: 668.24 g/mol
• Exact Mass: 667.34
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NCCNCCCCC(O)CO)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C33H46ClN9O4/c34-29-31(36)42-30(35)28(41-29)32(47)43-33(37)40-18-4-1-5-22-7-12-24(13-8-22)25-14-9-23(10-15-25)11-16-27(46)39-20-19-38-17-3-2-6-26(45)21-44/h7-10,12-15,26,38,44-45H,1-6,11,16-21H2,(H,39,46)(H4,35,36,42)(H3,37,40,43,47)
• InChIKey: KQMCXPCSPDCCGN-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 226.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.24
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 169109813) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NCCNCCCCC(O)CO)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is KQMCXPCSPDCCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClN9O4/c34-29-31(36)42-30(35)28(41-29)32(47)43-33(37)40-18-4-1-5-22-7-12-24(13-8-22)25-14-9-23(10-15-25)11-16-27(46)39-20-19-38-17-3-2-6-26(45)21-44/h7-10,12-15,26,38,44-45H,1-6,11,16-21H2,(H,39,46)(H4,35,36,42)(H3,37,40,43,47).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 668.24 g/mol, XLogP of 2.19, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-(5,6-dihydroxyhexylamino)ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169109813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).