1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine

C39H51N4+ — CID 145469967

About 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine

1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine (PubChem CID 145469967) has the molecular formula C39H51N4+ and a molecular weight of 575.87 g/mol. Its IUPAC name is 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine
• PubChem CID: 145469967
• Molecular Formula: C39H51N4+
• Molecular Weight: 575.87 g/mol
• Exact Mass: 575.41
• IUPAC Name: 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine
• SMILES: C=C(N)CCCCCNC1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C39H50N4/c1-28(40)16-9-8-14-27-41-37-29(23-25-35-38(2,3)31-19-10-12-21-33(31)42(35)6)17-15-18-30(37)24-26-36-39(4,5)32-20-11-13-22-34(32)43(36)7/h10-13,19-26H,1,8-9,14-18,27,40H2,2-7H3/p+1/b29-23+,35-25+
• InChIKey: IUJNVXFJKASSHG-CQGHKKSHSA-O
• XLogP: 8.55
• TPSA: 44.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.87
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine?

The IUPAC name of 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine (CID 145469967) is 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine.

What is the SMILES notation for 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine?

The canonical SMILES for 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine is C=C(N)CCCCCNC1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C.

What is the InChIKey of 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine?

The InChIKey is IUJNVXFJKASSHG-CQGHKKSHSA-O. The full InChI is InChI=1S/C39H50N4/c1-28(40)16-9-8-14-27-41-37-29(23-25-35-38(2,3)31-19-10-12-21-33(31)42(35)6)17-15-18-30(37)24-26-36-39(4,5)32-20-11-13-22-34(32)43(36)7/h10-13,19-26H,1,8-9,14-18,27,40H2,2-7H3/p+1/b29-23+,35-25+.

What are the key properties of 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine?

1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine has a molecular weight of 575.87 g/mol, XLogP of 8.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]hept-6-ene-1,6-diamine is sourced from PubChem (CID 145469967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).