[4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C95H100N9O24S2+ — CID 159749485

About [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 159749485) has the molecular formula C95H100N9O24S2+ and a molecular weight of 1816.02 g/mol. Its IUPAC name is [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 159749485
• Molecular Formula: C95H100N9O24S2+
• Molecular Weight: 1816.02 g/mol
• Exact Mass: 1814.63
• IUPAC Name: [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• SMILES: COc1cc2c(cc1OCCN(CCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)c1cc[n+](Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)CCCOCCn5cc(COCCOCCCC(=O)c6ccc(C(=O)CCS(=O)(=O)c7ccc(C)cc7)cc6)nn5)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc1)N=CC1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C95H100N9O24S2/c1-61-16-27-75(28-17-61)129(114,115)45-32-82(108)64-22-20-63(21-23-64)80(106)14-8-39-121-43-44-122-60-70-58-102(99-98-70)37-40-120-38-9-15-81(107)67-24-29-83(125-95-92(111)91(110)90(109)89(59-105)126-95)88(48-67)128-130(116,117)127-74-25-18-62(19-26-74)55-100-33-30-71(31-34-100)101(35-41-123-86-51-78-76(49-84(86)118-2)93(112)103-56-68-12-6-4-10-65(68)46-72(103)53-96-78)36-42-124-87-52-79-77(50-85(87)119-3)94(113)104-57-69-13-7-5-11-66(69)47-73(104)54-97-79/h4-7,10-13,16-31,33-34,48-54,58,72-73,89-92,95,105,109-111H,8-9,14-15,32,35-47,55-57,59-60H2,1-3H3/q+1/t72-,73?,89+,90-,91-,92-,95?/m0/s1
• InChIKey: NDLWHHMGKFOSEQ-MVKDYOOLSA-N
• XLogP: 9.27
• TPSA: 405.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 43
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.02
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The IUPAC name of [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 159749485) is [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

What is the SMILES notation for [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is COc1cc2c(cc1OCCN(CCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4C[C@H]1C=N3)c1cc[n+](Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)CCCOCCn5cc(COCCOCCCC(=O)c6ccc(C(=O)CCS(=O)(=O)c7ccc(C)cc7)cc6)nn5)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc1)N=CC1Cc3ccccc3CN1C2=O.

What is the InChIKey of [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is NDLWHHMGKFOSEQ-MVKDYOOLSA-N. The full InChI is InChI=1S/C95H100N9O24S2/c1-61-16-27-75(28-17-61)129(114,115)45-32-82(108)64-22-20-63(21-23-64)80(106)14-8-39-121-43-44-122-60-70-58-102(99-98-70)37-40-120-38-9-15-81(107)67-24-29-83(125-95-92(111)91(110)90(109)89(59-105)126-95)88(48-67)128-130(116,117)127-74-25-18-62(19-26-74)55-100-33-30-71(31-34-100)101(35-41-123-86-51-78-76(49-84(86)118-2)93(112)103-56-68-12-6-4-10-65(68)46-72(103)53-96-78)36-42-124-87-52-79-77(50-85(87)119-3)94(113)104-57-69-13-7-5-11-66(69)47-73(104)54-97-79/h4-7,10-13,16-31,33-34,48-54,58,72-73,89-92,95,105,109-111H,8-9,14-15,32,35-47,55-57,59-60H2,1-3H3/q+1/t72-,73?,89+,90-,91-,92-,95?/m0/s1.

What are the key properties of [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

[4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1816.02 g/mol, XLogP of 9.27, 43 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxy]ethyl]amino]pyridin-1-ium-1-yl]methyl]phenyl] [5-[4-[2-[4-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 159749485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).