[4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C95H100N9O24S2+ — CID 159749486

IUPAC[4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
SMILESCOc1cc2c(cc1OCCN(CCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4CC1C=N3)c1cc[n+](Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)CCCOCCn5cc(COCCOCCCC(=O)c6ccc(C(=O)CCS(=O)(=O)c7ccc(C)cc7)cc6)nn5)ccc4OC4OC(CO)C(O)C(O)C4O)cc3)cc1)N=CC1Cc3ccccc3CN1C2=O
InChIInChI=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
InChIKeyNDLWHHMGKFOSEQ-UHFFFAOYSA-N
MW1816.02 g/mol
LogP9.27
Rot. Bonds43

About [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 159749486) has the molecular formula C95H100N9O24S2+ and a molecular weight of 1816.02 g/mol. Its IUPAC name is [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

Compound Name[4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
PubChem CID159749486
Molecular FormulaC95H100N9O24S2+
Molecular Weight1816.02 g/mol
Exact Mass1814.63
IUPAC Name[4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
SMILESCOc1cc2c(cc1OCCN(CCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4CC1C=N3)c1cc[n+](Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)CCCOCCn5cc(COCCOCCCC(=O)c6ccc(C(=O)CCS(=O)(=O)c7ccc(C)cc7)cc6)nn5)ccc4OC4OC(CO)C(O)C(O)C4O)cc3)cc1)N=CC1Cc3ccccc3CN1C2=O
InChIInChI=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
InChIKeyNDLWHHMGKFOSEQ-UHFFFAOYSA-N
XLogP9.27
TPSA405.11 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds43
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001816.02
LogP ≤ 59.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?
The IUPAC name of [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 159749486) is [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.
What is the SMILES notation for [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?
The canonical SMILES for [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is COc1cc2c(cc1OCCN(CCOc1cc3c(cc1OC)C(=O)N1Cc4ccccc4CC1C=N3)c1cc[n+](Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)CCCOCCn5cc(COCCOCCCC(=O)c6ccc(C(=O)CCS(=O)(=O)c7ccc(C)cc7)cc6)nn5)ccc4OC4OC(CO)C(O)C(O)C4O)cc3)cc1)N=CC1Cc3ccccc3CN1C2=O.
What is the InChIKey of [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?
The InChIKey is NDLWHHMGKFOSEQ-UHFFFAOYSA-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.
What are the key properties of [4-[[4-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?
[4-[[4-[bis[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-[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-[bis[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 159749486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).