(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid

C48H54N3O10S3+ — CID 169494090

IUPAC(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
SMILESC#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C48H53N3O10S3/c1-6-28-49-44(52)19-13-10-14-29-50-40-26-20-34-32-36(63(56,57)58)22-24-38(34)45(40)47(2,3)42(50)17-11-8-7-9-12-18-43-48(4,5)46-39-25-23-37(64(59,60)61)33-35(39)21-27-41(46)51(43)30-15-16-31-62(53,54)55/h1,7-9,11-12,17-18,20-27,32-33H,10,13-16,19,28-31H2,2-5H3,(H3-,49,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyJQPVWHNRFRBWNH-UHFFFAOYSA-O
MW929.17 g/mol
LogP8.19
Rot. Bonds18

About (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid

(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid (PubChem CID 169494090) has the molecular formula C48H54N3O10S3+ and a molecular weight of 929.17 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
PubChem CID169494090
Molecular FormulaC48H54N3O10S3+
Molecular Weight929.17 g/mol
Exact Mass928.30
IUPAC Name(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
SMILESC#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C48H53N3O10S3/c1-6-28-49-44(52)19-13-10-14-29-50-40-26-20-34-32-36(63(56,57)58)22-24-38(34)45(40)47(2,3)42(50)17-11-8-7-9-12-18-43-48(4,5)46-39-25-23-37(64(59,60)61)33-35(39)21-27-41(46)51(43)30-15-16-31-62(53,54)55/h1,7-9,11-12,17-18,20-27,32-33H,10,13-16,19,28-31H2,2-5H3,(H3-,49,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyJQPVWHNRFRBWNH-UHFFFAOYSA-O
XLogP8.19
TPSA198.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.17
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid with MolForge

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Related Compounds

4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240
(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indole-5-sulfonic acid
CID 167996518
(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid
CID 162026399
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride
CID 165429183
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-7,9-disulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7,9-disulfonic acid
CID 10170815
CID 166600377
CID 166600377
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?
The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid (CID 169494090) is (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid.
What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?
The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid is C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.
What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?
The InChIKey is JQPVWHNRFRBWNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H53N3O10S3/c1-6-28-49-44(52)19-13-10-14-29-50-40-26-20-34-32-36(63(56,57)58)22-24-38(34)45(40)47(2,3)42(50)17-11-8-7-9-12-18-43-48(4,5)46-39-25-23-37(64(59,60)61)33-35(39)21-27-41(46)51(43)30-15-16-31-62(53,54)55/h1,7-9,11-12,17-18,20-27,32-33H,10,13-16,19,28-31H2,2-5H3,(H3-,49,52,53,54,55,56,57,58,59,60,61)/p+1.
What are the key properties of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid?
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid has a molecular weight of 929.17 g/mol, XLogP of 8.19, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid is sourced from PubChem (CID 169494090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).