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

C38H52N3O6S+ — CID 147317846

IUPAC2-[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
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)CNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C38H51N3O6S/c1-10-40-31-20-18-26(2)23-29(31)37(6,7)33(40)16-14-17-34-38(8,9)30-24-28(48(44,45)46)19-21-32(30)41(34)22-13-11-12-15-27(42)25-39-35(43)47-36(3,4)5/h14,16-21,23-24H,10-13,15,22,25H2,1-9H3,(H-,39,43,44,45,46)/p+1
InChIKeyCZFJYLKNQUAHDR-UHFFFAOYSA-O
MW678.92 g/mol
LogP7.53
Rot. Bonds12

About 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

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 (PubChem CID 147317846) has the molecular formula C38H52N3O6S+ and a molecular weight of 678.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID147317846
Molecular FormulaC38H52N3O6S+
Molecular Weight678.92 g/mol
Exact Mass678.36
IUPAC Name2-[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
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)CNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C38H51N3O6S/c1-10-40-31-20-18-26(2)23-29(31)37(6,7)33(40)16-14-17-34-38(8,9)30-24-28(48(44,45)46)19-21-32(30)41(34)22-13-11-12-15-27(42)25-39-35(43)47-36(3,4)5/h14,16-21,23-24H,10-13,15,22,25H2,1-9H3,(H-,39,43,44,45,46)/p+1
InChIKeyCZFJYLKNQUAHDR-UHFFFAOYSA-O
XLogP7.53
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285716
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
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
3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
CID 76600485
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 164886380
(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
1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 89308946
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
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=CC=CC2=[N+](CCCCCC(=O)CNC(=O)OC(C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of 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?
The InChIKey is CZFJYLKNQUAHDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H51N3O6S/c1-10-40-31-20-18-26(2)23-29(31)37(6,7)33(40)16-14-17-34-38(8,9)30-24-28(48(44,45)46)19-21-32(30)41(34)22-13-11-12-15-27(42)25-39-35(43)47-36(3,4)5/h14,16-21,23-24H,10-13,15,22,25H2,1-9H3,(H-,39,43,44,45,46)/p+1.
What are the key properties of 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?
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 has a molecular weight of 678.92 g/mol, XLogP of 7.53, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147317846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).