4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide

About 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide

4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide (PubChem CID 159705961) has the molecular formula C34H49ClN9O4+ and a molecular weight of 683.28 g/mol. Its IUPAC name is 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name	4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide
PubChem CID	159705961
Molecular Formula	C34H49ClN9O4+
Molecular Weight	683.28 g/mol
Exact Mass	682.36
IUPAC Name	4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide
SMILES	CCNC(=O)N1CCC(n2c(CCC(=O)c3nc(Cl)c(N)nc3N)[n+](CC)c3ccc(OCC(=O)CC4CCN(CC)CC4)cc32)CC1
InChI	InChI=1S/C34H48ClN9O4/c1-4-38-34(47)42-17-13-23(14-18-42)44-27-20-25(48-21-24(45)19-22-11-15-41(5-2)16-12-22)7-8-26(27)43(6-3)29(44)10-9-28(46)30-32(36)40-33(37)31(35)39-30/h7-8,20,22-23H,4-6,9-19,21H2,1-3H3,(H4-,36,37,38,40,46,47)/p+1
InChIKey	PEXDRNQTDFXTOA-UHFFFAOYSA-O
XLogP	3.81
TPSA	165.58 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.28
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide?

The IUPAC name of 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide (CID 159705961) is 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide?

The canonical SMILES for 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC(n2c(CCC(=O)c3nc(Cl)c(N)nc3N)[n+](CC)c3ccc(OCC(=O)CC4CCN(CC)CC4)cc32)CC1.

What is the InChIKey of 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide?

The InChIKey is PEXDRNQTDFXTOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H48ClN9O4/c1-4-38-34(47)42-17-13-23(14-18-42)44-27-20-25(48-21-24(45)19-22-11-15-41(5-2)16-12-22)7-8-26(27)43(6-3)29(44)10-9-28(46)30-32(36)40-33(37)31(35)39-30/h7-8,20,22-23H,4-6,9-19,21H2,1-3H3,(H4-,36,37,38,40,46,47)/p+1.

What are the key properties of 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide?

4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 683.28 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-3-ethyl-6-[3-(1-ethylpiperidin-4-yl)-2-oxopropoxy]benzimidazol-3-ium-1-yl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 159705961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).