1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C50H65N11O10P2+2 — CID 90660610

About 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 90660610) has the molecular formula C50H65N11O10P2+2 and a molecular weight of 1042.08 g/mol. Its IUPAC name is 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 90660610
• Molecular Formula: C50H65N11O10P2+2
• Molecular Weight: 1042.08 g/mol
• Exact Mass: 1041.44
• IUPAC Name: 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: Nc1n(CCCCCCCCCCCCn2c(N)[n+](Cc3ccccc3)c3ccccc32)c2ccccc2[n+]1Cc1ccccc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C40H48N6.C10H15N5O10P2/c41-39-43(35-25-15-17-27-37(35)45(39)31-33-21-11-9-12-22-33)29-19-7-5-3-1-2-4-6-8-20-30-44-36-26-16-18-28-38(36)46(40(44)42)32-34-23-13-10-14-24-34;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h9-18,21-28,41-42H,1-8,19-20,29-32H2;2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p+2/t;4-,6-,7-,10-/m.1/s1
• InChIKey: HOABIPCVJSNGOZ-LPEHXXKESA-P
• XLogP: 6.29
• TPSA: 302.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1042.08
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 90660610) is 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1n(CCCCCCCCCCCCn2c(N)[n+](Cc3ccccc3)c3ccccc32)c2ccccc2[n+]1Cc1ccccc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is HOABIPCVJSNGOZ-LPEHXXKESA-P. The full InChI is InChI=1S/C40H48N6.C10H15N5O10P2/c41-39-43(35-25-15-17-27-37(35)45(39)31-33-21-11-9-12-22-33)29-19-7-5-3-1-2-4-6-8-20-30-44-36-26-16-18-28-38(36)46(40(44)42)32-34-23-13-10-14-24-34;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h9-18,21-28,41-42H,1-8,19-20,29-32H2;2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p+2/t;4-,6-,7-,10-/m.1/s1.

What are the key properties of 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 1042.08 g/mol, XLogP of 6.29, 23 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]-3-benzylbenzimidazol-3-ium-2-amine;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 90660610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).