3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid

C59H97N2O3S+ — CID 121341052

IUPAC3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)N1C(=C=CC2=[N+](C(C)CCCCCCCCCCCCCCCC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C59H96N2O3S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-49(4)60-54-42-40-48(3)46-52(54)58(6,7)56(60)44-45-57-59(8,9)53-47-51(65(62,63)64)41-43-55(53)61(57)50(5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h40-44,46-47,49-50H,10-39H2,1-9H3/p+1
InChIKeyMHPIEALRGZRVDJ-UHFFFAOYSA-O
MW914.50 g/mol
LogP17.97
Rot. Bonds34

About 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid

3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid (PubChem CID 121341052) has the molecular formula C59H97N2O3S+ and a molecular weight of 914.50 g/mol. Its IUPAC name is 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid
PubChem CID121341052
Molecular FormulaC59H97N2O3S+
Molecular Weight914.50 g/mol
Exact Mass913.72
IUPAC Name3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)N1C(=C=CC2=[N+](C(C)CCCCCCCCCCCCCCCC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C59H96N2O3S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-49(4)60-54-42-40-48(3)46-52(54)58(6,7)56(60)44-45-57-59(8,9)53-47-51(65(62,63)64)41-43-55(53)61(57)50(5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h40-44,46-47,49-50H,10-39H2,1-9H3/p+1
InChIKeyMHPIEALRGZRVDJ-UHFFFAOYSA-O
XLogP17.97
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.50
LogP ≤ 517.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid
CID 161302099
2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid
CID 159901623
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422
2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 173381676
4-[2-[3-[3,3-dimethyl-1-octadecyl-6-(4-sulfophenyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-octadecan-2-ylindol-6-yl]benzenesulfonate
CID 168797311
(2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid
CID 157057537
(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole
CID 59042800
CID 173074049
CID 173074049
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 157393084
(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 159589800
6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
CID 159288319

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid?
The IUPAC name of 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid (CID 121341052) is 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid.
What is the SMILES notation for 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid?
The canonical SMILES for 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid is CCCCCCCCCCCCCCCCC(C)N1C(=C=CC2=[N+](C(C)CCCCCCCCCCCCCCCC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid?
The InChIKey is MHPIEALRGZRVDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H96N2O3S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-49(4)60-54-42-40-48(3)46-52(54)58(6,7)56(60)44-45-57-59(8,9)53-47-51(65(62,63)64)41-43-55(53)61(57)50(5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h40-44,46-47,49-50H,10-39H2,1-9H3/p+1.
What are the key properties of 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid?
3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid has a molecular weight of 914.50 g/mol, XLogP of 17.97, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-octadecan-2-yl-2-[2-(3,3,5-trimethyl-1-octadecan-2-ylindol-1-ium-2-yl)ethenylidene]indole-5-sulfonic acid is sourced from PubChem (CID 121341052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).