diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C102H115N7O6S3+2 — CID 157129454

IUPACdiazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCCCCC[N+]1=C(/C=C/C2=C(NCCSC3=C(/C=C/C4=[N+](CCCCC)c5ccc6ccccc6c5C4(C)C)c4ccccc4/C3=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.[NH4+].[NH4+]
InChIInChI=1S/C102H107N5O6S3.2H3N/c1-11-13-27-62-104-85-53-45-69-33-15-19-37-73(69)93(85)99(3,4)89(104)57-49-81-77-41-23-24-42-78(77)82(50-58-90-100(5,6)95-75-39-21-17-35-71(75)47-55-87(95)106(90)64-29-31-67-115(108,109)110)97(81)103-61-66-114-98-83(51-59-91-101(7,8)94-74-38-20-16-34-70(74)46-54-86(94)105(91)63-28-14-12-2)79-43-25-26-44-80(79)84(98)52-60-92-102(9,10)96-76-40-22-18-36-72(76)48-56-88(96)107(92)65-30-32-68-116(111,112)113;;/h15-26,33-60H,11-14,27-32,61-68H2,1-10H3,(H-,108,109,110,111,112,113);2*1H3/p+2/b82-50+,90-58+;;
InChIKeyHCZOJQBXDKFPFU-VGKJWELXSA-P
MW1631.29 g/mol
LogP23.95
Rot. Bonds29

About diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 157129454) has the molecular formula C102H115N7O6S3+2 and a molecular weight of 1631.29 g/mol. Its IUPAC name is diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Namediazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
PubChem CID157129454
Molecular FormulaC102H115N7O6S3+2
Molecular Weight1631.29 g/mol
Exact Mass1629.81
IUPAC Namediazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCCCCC[N+]1=C(/C=C/C2=C(NCCSC3=C(/C=C/C4=[N+](CCCCC)c5ccc6ccccc6c5C4(C)C)c4ccccc4/C3=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.[NH4+].[NH4+]
InChIInChI=1S/C102H107N5O6S3.2H3N/c1-11-13-27-62-104-85-53-45-69-33-15-19-37-73(69)93(85)99(3,4)89(104)57-49-81-77-41-23-24-42-78(77)82(50-58-90-100(5,6)95-75-39-21-17-35-71(75)47-55-87(95)106(90)64-29-31-67-115(108,109)110)97(81)103-61-66-114-98-83(51-59-91-101(7,8)94-74-38-20-16-34-70(74)46-54-86(94)105(91)63-28-14-12-2)79-43-25-26-44-80(79)84(98)52-60-92-102(9,10)96-76-40-22-18-36-72(76)48-56-88(96)107(92)65-30-32-68-116(111,112)113;;/h15-26,33-60H,11-14,27-32,61-68H2,1-10H3,(H-,108,109,110,111,112,113);2*1H3/p+2/b82-50+,90-58+;;
InChIKeyHCZOJQBXDKFPFU-VGKJWELXSA-P
XLogP23.95
TPSA211.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001631.29
LogP ≤ 523.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 89172963
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 164820152
sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069
sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;octadecan-1-amine
CID 131741003
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59086716
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 137286544
CID 166600377
CID 166600377
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 58864850
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269

Frequently Asked Questions

What is the IUPAC name of diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The IUPAC name of diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 157129454) is diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.
What is the SMILES notation for diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The canonical SMILES for diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CCCCC[N+]1=C(/C=C/C2=C(NCCSC3=C(/C=C/C4=[N+](CCCCC)c5ccc6ccccc6c5C4(C)C)c4ccccc4/C3=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)c3ccccc32)C(C)(C)c2c1ccc1ccccc21.[NH4+].[NH4+].
What is the InChIKey of diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The InChIKey is HCZOJQBXDKFPFU-VGKJWELXSA-P. The full InChI is InChI=1S/C102H107N5O6S3.2H3N/c1-11-13-27-62-104-85-53-45-69-33-15-19-37-73(69)93(85)99(3,4)89(104)57-49-81-77-41-23-24-42-78(77)82(50-58-90-100(5,6)95-75-39-21-17-35-71(75)47-55-87(95)106(90)64-29-31-67-115(108,109)110)97(81)103-61-66-114-98-83(51-59-91-101(7,8)94-74-38-20-16-34-70(74)46-54-86(94)105(91)63-28-14-12-2)79-43-25-26-44-80(79)84(98)52-60-92-102(9,10)96-76-40-22-18-36-72(76)48-56-88(96)107(92)65-30-32-68-116(111,112)113;;/h15-26,33-60H,11-14,27-32,61-68H2,1-10H3,(H-,108,109,110,111,112,113);2*1H3/p+2/b82-50+,90-58+;;.
What are the key properties of diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 1631.29 g/mol, XLogP of 23.95, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[2-[(3E)-1-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-2-yl]sulfanylethylamino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 157129454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).