6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

C33H43N2O5S+ — CID 58528021

IUPAC6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccccc21
InChIInChI=1S/C33H42N2O5S/c1-32(2)25-15-7-9-17-27(25)34(22-11-5-6-21-31(36)37)29(32)19-14-20-30-33(3,4)26-16-8-10-18-28(26)35(30)23-12-13-24-41(38,39)40/h7-10,14-20H,5-6,11-13,21-24H2,1-4H3,(H-,36,37,38,39,40)/p+1
InChIKeyDEKFOCWEMVDQSN-UHFFFAOYSA-O
MW579.78 g/mol
LogP6.61
Rot. Bonds13

About 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid

6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (PubChem CID 58528021) has the molecular formula C33H43N2O5S+ and a molecular weight of 579.78 g/mol. Its IUPAC name is 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
PubChem CID58528021
Molecular FormulaC33H43N2O5S+
Molecular Weight579.78 g/mol
Exact Mass579.29
IUPAC Name6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccccc21
InChIInChI=1S/C33H42N2O5S/c1-32(2)25-15-7-9-17-27(25)34(22-11-5-6-21-31(36)37)29(32)19-14-20-30-33(3,4)26-16-8-10-18-28(26)35(30)23-12-13-24-41(38,39)40/h7-10,14-20H,5-6,11-13,21-24H2,1-4H3,(H-,36,37,38,39,40)/p+1
InChIKeyDEKFOCWEMVDQSN-UHFFFAOYSA-O
XLogP6.61
TPSA97.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (CID 58528021) is 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccccc21.
What is the InChIKey of 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The InChIKey is DEKFOCWEMVDQSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H42N2O5S/c1-32(2)25-15-7-9-17-27(25)34(22-11-5-6-21-31(36)37)29(32)19-14-20-30-33(3,4)26-16-8-10-18-28(26)35(30)23-12-13-24-41(38,39)40/h7-10,14-20H,5-6,11-13,21-24H2,1-4H3,(H-,36,37,38,39,40)/p+1.
What are the key properties of 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 579.78 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E,3E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 58528021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).