N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide

C31H54N5O11+ — CID 142755282

About N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide

N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide (PubChem CID 142755282) has the molecular formula C31H54N5O11+ and a molecular weight of 672.80 g/mol. Its IUPAC name is N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
• PubChem CID: 142755282
• Molecular Formula: C31H54N5O11+
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.38
• IUPAC Name: N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
• SMILES: CCn1c[n+](CC)c2ccc(C(=O)NCCN3CCC(N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC3)cc21
• InChI: InChI=1S/C31H53N5O11/c1-3-34-18-35(4-2)22-13-19(5-6-21(22)34)31(47)32-9-12-33-10-7-20(8-11-33)36(14-23(39)27(43)29(45)25(41)16-37)15-24(40)28(44)30(46)26(42)17-38/h5-6,13,18,20,23-30,37-46H,3-4,7-12,14-17H2,1-2H3/p+1/t23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
• InChIKey: IKJBZVRIAHCADG-UDNHBNEUSA-O
• XLogP: -4.66
• TPSA: 246.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?

The IUPAC name of N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide (CID 142755282) is N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide.

What is the SMILES notation for N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?

The canonical SMILES for N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide is CCn1c[n+](CC)c2ccc(C(=O)NCCN3CCC(N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC3)cc21.

What is the InChIKey of N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?

The InChIKey is IKJBZVRIAHCADG-UDNHBNEUSA-O. The full InChI is InChI=1S/C31H53N5O11/c1-3-34-18-35(4-2)22-13-19(5-6-21(22)34)31(47)32-9-12-33-10-7-20(8-11-33)36(14-23(39)27(43)29(45)25(41)16-37)15-24(40)28(44)30(46)26(42)17-38/h5-6,13,18,20,23-30,37-46H,3-4,7-12,14-17H2,1-2H3/p+1/t23-,24-,25+,26+,27+,28+,29+,30+/m0/s1.

What are the key properties of N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?

N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide has a molecular weight of 672.80 g/mol, XLogP of -4.66, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 142755282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).