1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C40H49Cl2N6O4S+ — CID 160508843

IUPAC1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCCCC(=O)CNc3nc(Cl)nc(Cl)n3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C40H48Cl2N6O4S/c1-7-47-32-21-19-27(2)24-30(32)39(3,4)34(47)17-13-11-14-18-35-40(5,6)31-25-29(53(50,51)52)20-22-33(31)48(35)23-15-10-8-9-12-16-28(49)26-43-38-45-36(41)44-37(42)46-38/h11,13-14,17-22,24-25H,7-10,12,15-16,23,26H2,1-6H3,(H-,43,44,45,46,50,51,52)/p+1
InChIKeyQSTUPVRLQGYQBB-UHFFFAOYSA-O
MW780.84 g/mol
LogP8.95
Rot. Bonds16

About 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 160508843) has the molecular formula C40H49Cl2N6O4S+ and a molecular weight of 780.84 g/mol. Its IUPAC name is 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
PubChem CID160508843
Molecular FormulaC40H49Cl2N6O4S+
Molecular Weight780.84 g/mol
Exact Mass779.29
IUPAC Name1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCCCC(=O)CNc3nc(Cl)nc(Cl)n3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C40H48Cl2N6O4S/c1-7-47-32-21-19-27(2)24-30(32)39(3,4)34(47)17-13-11-14-18-35-40(5,6)31-25-29(53(50,51)52)20-22-33(31)48(35)23-15-10-8-9-12-16-28(49)26-43-38-45-36(41)44-37(42)46-38/h11,13-14,17-22,24-25H,7-10,12,15-16,23,26H2,1-6H3,(H-,43,44,45,46,50,51,52)/p+1
InChIKeyQSTUPVRLQGYQBB-UHFFFAOYSA-O
XLogP8.95
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.84
LogP ≤ 58.95
H-Bond Donors ≤ 52
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'}

Analyze 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid with MolForge

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Related Compounds

2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptyl]indol-1-ium-5-sulfonic acid
CID 147317846
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
2-[5-[1-[8-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]-6-oxooctyl]-3,3,5-trimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 157197572
(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
(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
2-[5-[3,3-dimethyl-1-[6-oxo-6-(2-sulfoethylsulfanyl)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172847997
(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 123288549
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
2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239
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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?
The IUPAC name of 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 160508843) is 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.
What is the SMILES notation for 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?
The canonical SMILES for 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCCCC(=O)CNc3nc(Cl)nc(Cl)n3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?
The InChIKey is QSTUPVRLQGYQBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H48Cl2N6O4S/c1-7-47-32-21-19-27(2)24-30(32)39(3,4)34(47)17-13-11-14-18-35-40(5,6)31-25-29(53(50,51)52)20-22-33(31)48(35)23-15-10-8-9-12-16-28(49)26-43-38-45-36(41)44-37(42)46-38/h11,13-14,17-22,24-25H,7-10,12,15-16,23,26H2,1-6H3,(H-,43,44,45,46,50,51,52)/p+1.
What are the key properties of 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?
1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 780.84 g/mol, XLogP of 8.95, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-8-oxononyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 160508843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).