3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide

C35H55ClN9O12+ — CID 154611742

About 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide (PubChem CID 154611742) has the molecular formula C35H55ClN9O12+ and a molecular weight of 829.33 g/mol. Its IUPAC name is 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 154611742
• Molecular Formula: C35H55ClN9O12+
• Molecular Weight: 829.33 g/mol
• Exact Mass: 828.37
• IUPAC Name: 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)N3CCC(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/C35H54ClN9O12/c1-3-44-19-6-5-17(11-20(19)45(4-2)25(44)12-39-34(56)26-32(37)41-33(38)31(36)40-26)35(57)42-9-7-18(8-10-42)43(13-21(48)27(52)29(54)23(50)15-46)14-22(49)28(53)30(55)24(51)16-47/h5-6,11,18,21-24,27-30,46-55H,3-4,7-10,12-16H2,1-2H3,(H4-,37,38,39,41,56)/p+1/t21-,22-,23+,24+,27+,28+,29+,30+/m0/s1
• InChIKey: JHZFPMALDVFNJI-GORFEGJJSA-O
• XLogP: -4.72
• TPSA: 341.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.33
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide (CID 154611742) is 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccc(C(=O)N3CCC(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 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is JHZFPMALDVFNJI-GORFEGJJSA-O. The full InChI is InChI=1S/C35H54ClN9O12/c1-3-44-19-6-5-17(11-20(19)45(4-2)25(44)12-39-34(56)26-32(37)41-33(38)31(36)40-26)35(57)42-9-7-18(8-10-42)43(13-21(48)27(52)29(54)23(50)15-46)14-22(49)28(53)30(55)24(51)16-47/h5-6,11,18,21-24,27-30,46-55H,3-4,7-10,12-16H2,1-2H3,(H4-,37,38,39,41,56)/p+1/t21-,22-,23+,24+,27+,28+,29+,30+/m0/s1.

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

3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 829.33 g/mol, XLogP of -4.72, 19 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 154611742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).