N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

C44H81NO4 — CID 6455047

IUPACN,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CN(C)C1CCCCC1
InChIInChI=1S/2C18H32O2.C8H17N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b2*7-6-,10-9-;
InChIKeyPARXHLNSGGUEPJ-GRVYQHKQSA-N
MW688.13 g/mol
LogP13.65
Rot. Bonds29

About N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (PubChem CID 6455047) has the molecular formula C44H81NO4 and a molecular weight of 688.13 g/mol. Its IUPAC name is N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid).

Molecular Properties

Compound NameN,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
PubChem CID6455047
Molecular FormulaC44H81NO4
Molecular Weight688.13 g/mol
Exact Mass687.62
IUPAC NameN,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CN(C)C1CCCCC1
InChIInChI=1S/2C18H32O2.C8H17N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b2*7-6-,10-9-;
InChIKeyPARXHLNSGGUEPJ-GRVYQHKQSA-N
XLogP13.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.13
LogP ≤ 513.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The IUPAC name of N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (CID 6455047) is N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid).
What is the SMILES notation for N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The canonical SMILES for N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CN(C)C1CCCCC1.
What is the InChIKey of N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The InChIKey is PARXHLNSGGUEPJ-GRVYQHKQSA-N. The full InChI is InChI=1S/2C18H32O2.C8H17N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-6-4-3-5-7-8/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8H,3-7H2,1-2H3/b2*7-6-,10-9-;.
What are the key properties of N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) has a molecular weight of 688.13 g/mol, XLogP of 13.65, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcyclohexanamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is sourced from PubChem (CID 6455047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).