N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine

C33H65NO — CID 56948529

IUPACN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CCN(C)C
InChIInChI=1S/C33H65NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-31-35-32-33(29-30-34(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,33H,5-12,15,18-32H2,1-4H3/b14-13-,17-16-
InChIKeyJAEJNFQAKMRDTP-AUGURXLVSA-N
MW491.89 g/mol
LogP10.53
Rot. Bonds28

About N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine

N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine (PubChem CID 56948529) has the molecular formula C33H65NO and a molecular weight of 491.89 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
PubChem CID56948529
Molecular FormulaC33H65NO
Molecular Weight491.89 g/mol
Exact Mass491.51
IUPAC NameN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CCN(C)C
InChIInChI=1S/C33H65NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-31-35-32-33(29-30-34(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,33H,5-12,15,18-32H2,1-4H3/b14-13-,17-16-
InChIKeyJAEJNFQAKMRDTP-AUGURXLVSA-N
XLogP10.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine?
The IUPAC name of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine (CID 56948529) is N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCCC)CCN(C)C.
What is the InChIKey of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine?
The InChIKey is JAEJNFQAKMRDTP-AUGURXLVSA-N. The full InChI is InChI=1S/C33H65NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-31-35-32-33(29-30-34(3)4)28-26-24-22-12-10-8-6-2/h13-14,16-17,33H,5-12,15,18-32H2,1-4H3/b14-13-,17-16-.
What are the key properties of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine?
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine has a molecular weight of 491.89 g/mol, XLogP of 10.53, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine is sourced from PubChem (CID 56948529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).