(5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine

C60H111N — CID 139380677

IUPAC(5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(C)(C[C@H]2CC(NCCCC)C(CCCCC)CC2C)CC1
InChIInChI=1S/C60H111N/c1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-45-60(46-43-40-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2)49-47-59(6,48-50-60)54-57-53-58(61-51-14-10-4)56(52-55(57)5)44-41-13-9-3/h19-22,25-28,55-58,61H,7-18,23-24,29-54H2,1-6H3/b21-19-,22-20-,27-25-,28-26-/t55?,56?,57-,58?/m1/s1
InChIKeyCOSVPDRYZWENKS-MASKIJCLSA-N
MW846.55 g/mol
LogP20.35
Rot. Bonds40

About (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine

(5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine (PubChem CID 139380677) has the molecular formula C60H111N and a molecular weight of 846.55 g/mol. Its IUPAC name is (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine.

Molecular Properties

Compound Name(5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine
PubChem CID139380677
Molecular FormulaC60H111N
Molecular Weight846.55 g/mol
Exact Mass845.87
IUPAC Name(5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(C)(C[C@H]2CC(NCCCC)C(CCCCC)CC2C)CC1
InChIInChI=1S/C60H111N/c1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-45-60(46-43-40-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2)49-47-59(6,48-50-60)54-57-53-58(61-51-14-10-4)56(52-55(57)5)44-41-13-9-3/h19-22,25-28,55-58,61H,7-18,23-24,29-54H2,1-6H3/b21-19-,22-20-,27-25-,28-26-/t55?,56?,57-,58?/m1/s1
InChIKeyCOSVPDRYZWENKS-MASKIJCLSA-N
XLogP20.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.55
LogP ≤ 520.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine?
The IUPAC name of (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine (CID 139380677) is (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine.
What is the SMILES notation for (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine?
The canonical SMILES for (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(C)(C[C@H]2CC(NCCCC)C(CCCCC)CC2C)CC1.
What is the InChIKey of (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine?
The InChIKey is COSVPDRYZWENKS-MASKIJCLSA-N. The full InChI is InChI=1S/C60H111N/c1-7-11-15-17-19-21-23-25-27-29-31-33-35-37-39-42-45-60(46-43-40-38-36-34-32-30-28-26-24-22-20-18-16-12-8-2)49-47-59(6,48-50-60)54-57-53-58(61-51-14-10-4)56(52-55(57)5)44-41-13-9-3/h19-22,25-28,55-58,61H,7-18,23-24,29-54H2,1-6H3/b21-19-,22-20-,27-25-,28-26-/t55?,56?,57-,58?/m1/s1.
What are the key properties of (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine?
(5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine has a molecular weight of 846.55 g/mol, XLogP of 20.35, 40 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-butyl-4-methyl-5-[[1-methyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexyl]methyl]-2-pentylcyclohexan-1-amine is sourced from PubChem (CID 139380677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).