chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane

C42H60ClN2+ — CID 154658346

About chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane

chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane (PubChem CID 154658346) has the molecular formula C42H60ClN2+ and a molecular weight of 628.41 g/mol. Its IUPAC name is chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane.

Molecular Properties

• Compound Name: chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane
• PubChem CID: 154658346
• Molecular Formula: C42H60ClN2+
• Molecular Weight: 628.41 g/mol
• Exact Mass: 627.44
• IUPAC Name: chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane
• SMILES: C=C(C)CCCCCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C1\C=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC1.CC.CCl
• InChI: InChI=1S/C39H51N2.C2H6.CH3Cl/c1-29(2)16-9-8-14-27-41-35-22-13-11-20-33(35)39(5,6)37(41)26-24-31-18-15-17-30(28-31)23-25-36-38(3,4)32-19-10-12-21-34(32)40(36)7;2*1-2/h10,12-13,19,21-26,28H,1,8-9,11,14-18,20,27H2,2-7H3;1-2H3;1H3/q+1
• InChIKey: YXPXTBMTCQFGKZ-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.41
LogP ≤ 5	12.13
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane?

The IUPAC name of chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane (CID 154658346) is chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane.

What is the SMILES notation for chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane?

The canonical SMILES for chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane is C=C(C)CCCCCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C1\C=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC1.CC.CCl.

What is the InChIKey of chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane?

The InChIKey is YXPXTBMTCQFGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N2.C2H6.CH3Cl/c1-29(2)16-9-8-14-27-41-35-22-13-11-20-33(35)39(5,6)37(41)26-24-31-18-15-17-30(28-31)23-25-36-38(3,4)32-19-10-12-21-34(32)40(36)7;2*1-2/h10,12-13,19,21-26,28H,1,8-9,11,14-18,20,27H2,2-7H3;1-2H3;1H3/q+1;;.

What are the key properties of chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane?

chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane has a molecular weight of 628.41 g/mol, XLogP of 12.13, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(6-methylhept-6-enyl)-4,5-dihydroindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium;ethane is sourced from PubChem (CID 154658346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).