3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium

C40H53N2+ — CID 59898916

About 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium

3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium (PubChem CID 59898916) has the molecular formula C40H53N2+ and a molecular weight of 561.88 g/mol. Its IUPAC name is 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
• PubChem CID: 59898916
• Molecular Formula: C40H53N2+
• Molecular Weight: 561.88 g/mol
• Exact Mass: 561.42
• IUPAC Name: 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
• SMILES: CCCCCCCCN1/C(=C\C=C\C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C40H53N2/c1-8-10-12-13-14-17-28-41-34-25-23-30(3)29-33(34)39(4,5)36(41)21-18-22-37-40(6,7)38-32-20-16-15-19-31(32)24-26-35(38)42(37)27-11-9-2/h15-16,18-26,29H,8-14,17,27-28H2,1-7H3/q+1
• InChIKey: WTMSNSUGFYCETL-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.88
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium?

The IUPAC name of 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium (CID 59898916) is 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium.

What is the SMILES notation for 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium?

The canonical SMILES for 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium is CCCCCCCCN1/C(=C\C=C\C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium?

The InChIKey is WTMSNSUGFYCETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N2/c1-8-10-12-13-14-17-28-41-34-25-23-30(3)29-33(34)39(4,5)36(41)21-18-22-37-40(6,7)38-32-20-16-15-19-31(32)24-26-35(38)42(37)27-11-9-2/h15-16,18-26,29H,8-14,17,27-28H2,1-7H3/q+1.

What are the key properties of 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium?

3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium has a molecular weight of 561.88 g/mol, XLogP of 10.92, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium is sourced from PubChem (CID 59898916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).