2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium

C40H49N2S+ — CID 76689752

IUPAC2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC(C)CC[N+]1=C(C=CC=C2N(CCC3CCCC3)c3ccccc3C2(Cc2ccccc2)Cc2ccccc2)SCC1
InChIInChI=1S/C40H49N2S/c1-32(2)24-26-41-28-29-43-39(41)23-13-22-38-40(30-34-16-5-3-6-17-34,31-35-18-7-4-8-19-35)36-20-11-12-21-37(36)42(38)27-25-33-14-9-10-15-33/h3-8,11-13,16-23,32-33H,9-10,14-15,24-31H2,1-2H3/q+1
InChIKeyVCFNBXRBIHSPPC-UHFFFAOYSA-N
MW589.91 g/mol
LogP9.45
Rot. Bonds12

About 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium

2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 76689752) has the molecular formula C40H49N2S+ and a molecular weight of 589.91 g/mol. Its IUPAC name is 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID76689752
Molecular FormulaC40H49N2S+
Molecular Weight589.91 g/mol
Exact Mass589.36
IUPAC Name2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium
SMILESCC(C)CC[N+]1=C(C=CC=C2N(CCC3CCCC3)c3ccccc3C2(Cc2ccccc2)Cc2ccccc2)SCC1
InChIInChI=1S/C40H49N2S/c1-32(2)24-26-41-28-29-43-39(41)23-13-22-38-40(30-34-16-5-3-6-17-34,31-35-18-7-4-8-19-35)36-20-11-12-21-37(36)42(38)27-25-33-14-9-10-15-33/h3-8,11-13,16-23,32-33H,9-10,14-15,24-31H2,1-2H3/q+1
InChIKeyVCFNBXRBIHSPPC-UHFFFAOYSA-N
XLogP9.45
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.91
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium (CID 76689752) is 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium is CC(C)CC[N+]1=C(C=CC=C2N(CCC3CCCC3)c3ccccc3C2(Cc2ccccc2)Cc2ccccc2)SCC1.
What is the InChIKey of 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is VCFNBXRBIHSPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N2S/c1-32(2)24-26-41-28-29-43-39(41)23-13-22-38-40(30-34-16-5-3-6-17-34,31-35-18-7-4-8-19-35)36-20-11-12-21-37(36)42(38)27-25-33-14-9-10-15-33/h3-8,11-13,16-23,32-33H,9-10,14-15,24-31H2,1-2H3/q+1.
What are the key properties of 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium?
2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 589.91 g/mol, XLogP of 9.45, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-dibenzyl-1-(2-cyclopentylethyl)indol-2-ylidene]prop-1-enyl]-3-(3-methylbutyl)-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 76689752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).