1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid

C52H71N4O3- — CID 136597628

About 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid

1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid (PubChem CID 136597628) has the molecular formula C52H71N4O3- and a molecular weight of 800.16 g/mol. Its IUPAC name is 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid
• PubChem CID: 136597628
• Molecular Formula: C52H71N4O3-
• Molecular Weight: 800.16 g/mol
• Exact Mass: 799.55
• IUPAC Name: 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid
• SMILES: C=c1ccc2c(c1)C(C)(C)[C-](/C=C/[C-]1CCCC(=C\C=C3/N(CCCCC)c4ccc(C)cc4C3(C)C)/C1=N\C(CC)C(=O)N1CCC(C(=O)O)CC1)[N+]=2CCCCC
• InChI: InChI=1S/C52H71N4O3/c1-10-13-15-30-55-44-24-20-36(4)34-41(44)51(6,7)46(55)26-22-38-18-17-19-39(48(38)53-43(12-3)49(57)54-32-28-40(29-33-54)50(58)59)23-27-47-52(8,9)42-35-37(5)21-25-45(42)56(47)31-16-14-11-2/h20-27,34-35,40,43H,4,10-19,28-33H2,1-3,5-9H3,(H,58,59)/q-1/b26-22+,39-23+,47-27-,53-48-
• InChIKey: GTEAGFIJYRVILQ-FDKOORHFSA-N
• XLogP: 9.57
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.16
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid (CID 136597628) is 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid is C=c1ccc2c(c1)C(C)(C)[C-](/C=C/[C-]1CCCC(=C\C=C3/N(CCCCC)c4ccc(C)cc4C3(C)C)/C1=N\C(CC)C(=O)N1CCC(C(=O)O)CC1)[N+]=2CCCCC.

What is the InChIKey of 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid?

The InChIKey is GTEAGFIJYRVILQ-FDKOORHFSA-N. The full InChI is InChI=1S/C52H71N4O3/c1-10-13-15-30-55-44-24-20-36(4)34-41(44)51(6,7)46(55)26-22-38-18-17-19-39(48(38)53-43(12-3)49(57)54-32-28-40(29-33-54)50(58)59)23-27-47-52(8,9)42-35-37(5)21-25-45(42)56(47)31-16-14-11-2/h20-27,34-35,40,43H,4,10-19,28-33H2,1-3,5-9H3,(H,58,59)/q-1/b26-22+,39-23+,47-27-,53-48-.

What are the key properties of 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid?

1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid has a molecular weight of 800.16 g/mol, XLogP of 9.57, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136597628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).