(2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane

C49H79N2+ — CID 171840861

About (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane

(2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane (PubChem CID 171840861) has the molecular formula C49H79N2+ and a molecular weight of 696.18 g/mol. Its IUPAC name is (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane.

Molecular Properties

• Compound Name: (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane
• PubChem CID: 171840861
• Molecular Formula: C49H79N2+
• Molecular Weight: 696.18 g/mol
• Exact Mass: 695.62
• IUPAC Name: (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane
• SMILES: CC.CC.CC.CC.CCC(C)CCCCCCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C41H55N2.4C2H6/c1-8-31(2)18-11-9-10-16-29-43-37-24-15-13-22-35(37)41(5,6)39(43)28-26-33-20-17-19-32(30-33)25-27-38-40(3,4)34-21-12-14-23-36(34)42(38)7;4*1-2/h12-15,21-28,30-31H,8-11,16-20,29H2,1-7H3;4*1-2H3/q+1
• InChIKey: LHCGGZYUDBTDCE-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.18
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane?

The IUPAC name of (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane (CID 171840861) is (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane.

What is the SMILES notation for (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane?

The canonical SMILES for (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane is CC.CC.CC.CC.CCC(C)CCCCCCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane?

The InChIKey is LHCGGZYUDBTDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N2.4C2H6/c1-8-31(2)18-11-9-10-16-29-43-37-24-15-13-22-35(37)41(5,6)39(43)28-26-33-20-17-19-32(30-33)25-27-38-40(3,4)34-21-12-14-23-36(34)42(38)7;4*1-2/h12-15,21-28,30-31H,8-11,16-20,29H2,1-7H3;4*1-2H3/q+1;;;;.

What are the key properties of (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane?

(2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane has a molecular weight of 696.18 g/mol, XLogP of 15.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3,3-dimethyl-1-(7-methylnonyl)-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole;ethane is sourced from PubChem (CID 171840861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).