2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid

C46H63N3O2 — CID 136657177

About 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid

2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid (PubChem CID 136657177) has the molecular formula C46H63N3O2 and a molecular weight of 690.03 g/mol. Its IUPAC name is 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid
• PubChem CID: 136657177
• Molecular Formula: C46H63N3O2
• Molecular Weight: 690.03 g/mol
• Exact Mass: 689.49
• IUPAC Name: 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid
• SMILES: C=c1ccc2c(c1)C(C)(C)[C-](/C=C/C1CCCC(=C\C=C3/N(CCCCC)c4ccc(C)cc4C3(C)C)/C1=N/C(C(=O)O)C(C)C)[N+]=2CCCC
• InChI: InChI=1S/C46H63N3O2/c1-11-13-15-28-49-39-24-20-33(6)30-37(39)46(9,10)41(49)26-22-35-18-16-17-34(43(35)47-42(31(3)4)44(50)51)21-25-40-45(7,8)36-29-32(5)19-23-38(36)48(40)27-14-12-2/h19-26,29-31,34,42H,5,11-18,27-28H2,1-4,6-10H3,(H,50,51)/b25-21+,35-22+,41-26-,47-43+
• InChIKey: XHACVWWZYPYXKD-QULRTUIPSA-N
• XLogP: 9.22
• TPSA: 55.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.03
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid (CID 136657177) is 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid is C=c1ccc2c(c1)C(C)(C)[C-](/C=C/C1CCCC(=C\C=C3/N(CCCCC)c4ccc(C)cc4C3(C)C)/C1=N/C(C(=O)O)C(C)C)[N+]=2CCCC.

What is the InChIKey of 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid?

The InChIKey is XHACVWWZYPYXKD-QULRTUIPSA-N. The full InChI is InChI=1S/C46H63N3O2/c1-11-13-15-28-49-39-24-20-33(6)30-37(39)46(9,10)41(49)26-22-35-18-16-17-34(43(35)47-42(31(3)4)44(50)51)21-25-40-45(7,8)36-29-32(5)19-23-38(36)48(40)27-14-12-2/h19-26,29-31,34,42H,5,11-18,27-28H2,1-4,6-10H3,(H,50,51)/b25-21+,35-22+,41-26-,47-43+.

What are the key properties of 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid?

2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid has a molecular weight of 690.03 g/mol, XLogP of 9.22, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid is sourced from PubChem (CID 136657177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).