3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium

C36H43N2+ — CID 54203899

IUPAC3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium
SMILESCCCC[N+]1=C(C=CC=CC=C2N(CCC)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C36H43N2/c1-7-9-26-38-31-24-23-27-17-13-14-18-28(27)34(31)36(5,6)33(38)22-12-10-11-21-32-35(3,4)29-19-15-16-20-30(29)37(32)25-8-2/h10-24H,7-9,25-26H2,1-6H3/q+1
InChIKeyUIAFVESVKYDYRK-UHFFFAOYSA-N
MW503.75 g/mol
LogP9.22
Rot. Bonds8

About 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium

3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium (PubChem CID 54203899) has the molecular formula C36H43N2+ and a molecular weight of 503.75 g/mol. Its IUPAC name is 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium
PubChem CID54203899
Molecular FormulaC36H43N2+
Molecular Weight503.75 g/mol
Exact Mass503.34
IUPAC Name3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium
SMILESCCCC[N+]1=C(C=CC=CC=C2N(CCC)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C36H43N2/c1-7-9-26-38-31-24-23-27-17-13-14-18-28(27)34(31)36(5,6)33(38)22-12-10-11-21-32-35(3,4)29-19-15-16-20-30(29)37(32)25-8-2/h10-24H,7-9,25-26H2,1-6H3/q+1
InChIKeyUIAFVESVKYDYRK-UHFFFAOYSA-N
XLogP9.22
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium?
The IUPAC name of 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium (CID 54203899) is 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium?
The canonical SMILES for 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium is CCCC[N+]1=C(C=CC=CC=C2N(CCC)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium?
The InChIKey is UIAFVESVKYDYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N2/c1-7-9-26-38-31-24-23-27-17-13-14-18-28(27)34(31)36(5,6)33(38)22-12-10-11-21-32-35(3,4)29-19-15-16-20-30(29)37(32)25-8-2/h10-24H,7-9,25-26H2,1-6H3/q+1.
What are the key properties of 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium?
3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium has a molecular weight of 503.75 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 54203899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).