2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium

C99H118N9O27S2+ — CID 160706561

About 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium

2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium (PubChem CID 160706561) has the molecular formula C99H118N9O27S2+ and a molecular weight of 1930.20 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium
• PubChem CID: 160706561
• Molecular Formula: C99H118N9O27S2+
• Molecular Weight: 1930.20 g/mol
• Exact Mass: 1928.76
• IUPAC Name: 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5CC3C=N4)cc(OS(=O)(=O)Oc3cc(C(=O)CCCOCCOCCOCCn4cc(COCCOCCOCCOCCN(CC[N+](C)(C)C)C(=O)c5ccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)cc5)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N=CC1Cc3ccccc3CN1C2
• InChI: InChI=1S/C99H118N9O27S2/c1-66-17-24-81(25-18-66)136(117,118)45-27-86(111)69-19-21-70(22-20-69)97(115)104(28-31-108(2,3)4)29-33-124-36-39-127-41-42-128-43-44-129-65-77-61-106(103-102-77)30-34-125-37-40-126-38-35-123-32-11-16-85(110)73-23-26-87(132-99-96(114)95(113)94(112)93(62-109)133-99)92(51-73)135-137(119,120)134-80-47-67(63-130-90-54-83-76(52-88(90)121-5)59-105-58-74-14-9-7-12-71(74)49-78(105)56-100-83)46-68(48-80)64-131-91-55-84-82(53-89(91)122-6)98(116)107-60-75-15-10-8-13-72(75)50-79(107)57-101-84/h7-10,12-15,17-26,46-48,51-57,61,78-79,93-96,99,109,112-114H,11,16,27-45,49-50,58-60,62-65H2,1-6H3/q+1/t78?,79?,93-,94+,95+,96-,99?/m1/s1
• InChIKey: RRHOAUGMGXVVSI-JGWDEONTSA-N
• XLogP: 8.74
• TPSA: 421.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 52
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.20
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium?

The IUPAC name of 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium (CID 160706561) is 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium?

The canonical SMILES for 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5CC3C=N4)cc(OS(=O)(=O)Oc3cc(C(=O)CCCOCCOCCOCCn4cc(COCCOCCOCCOCCN(CC[N+](C)(C)C)C(=O)c5ccc(C(=O)CCS(=O)(=O)c6ccc(C)cc6)cc5)nn4)ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1)N=CC1Cc3ccccc3CN1C2.

What is the InChIKey of 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium?

The InChIKey is RRHOAUGMGXVVSI-JGWDEONTSA-N. The full InChI is InChI=1S/C99H118N9O27S2/c1-66-17-24-81(25-18-66)136(117,118)45-27-86(111)69-19-21-70(22-20-69)97(115)104(28-31-108(2,3)4)29-33-124-36-39-127-41-42-128-43-44-129-65-77-61-106(103-102-77)30-34-125-37-40-126-38-35-123-32-11-16-85(110)73-23-26-87(132-99-96(114)95(113)94(112)93(62-109)133-99)92(51-73)135-137(119,120)134-80-47-67(63-130-90-54-83-76(52-88(90)121-5)59-105-58-74-14-9-7-12-71(74)49-78(105)56-100-83)46-68(48-80)64-131-91-55-84-82(53-89(91)122-6)98(116)107-60-75-15-10-8-13-72(75)50-79(107)57-101-84/h7-10,12-15,17-26,46-48,51-57,61,78-79,93-96,99,109,112-114H,11,16,27-45,49-50,58-60,62-65H2,1-6H3/q+1/t78?,79?,93-,94+,95+,96-,99?/m1/s1.

What are the key properties of 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium?

2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium has a molecular weight of 1930.20 g/mol, XLogP of 8.74, 52 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[[1-[2-[2-[2-[4-[3-[3-[(2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenoxy]sulfonyloxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl-[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 160706561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).