N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine

C34H69NO — CID 123367063

IUPACN,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine
SMILESCCCCCC=CCC(C)CCCCCCCCCOCC(CCCCCCCCCCC)N(C)C
InChIInChI=1S/C34H69NO/c1-6-8-10-12-14-15-18-22-26-30-34(35(4)5)32-36-31-27-23-19-16-17-21-25-29-33(3)28-24-20-13-11-9-7-2/h20,24,33-34H,6-19,21-23,25-32H2,1-5H3
InChIKeyWQLQOEWXAVJJPH-UHFFFAOYSA-N
MW507.93 g/mol
LogP11.14
Rot. Bonds29

About N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine

N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine (PubChem CID 123367063) has the molecular formula C34H69NO and a molecular weight of 507.93 g/mol. Its IUPAC name is N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine
PubChem CID123367063
Molecular FormulaC34H69NO
Molecular Weight507.93 g/mol
Exact Mass507.54
IUPAC NameN,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine
SMILESCCCCCC=CCC(C)CCCCCCCCCOCC(CCCCCCCCCCC)N(C)C
InChIInChI=1S/C34H69NO/c1-6-8-10-12-14-15-18-22-26-30-34(35(4)5)32-36-31-27-23-19-16-17-21-25-29-33(3)28-24-20-13-11-9-7-2/h20,24,33-34H,6-19,21-23,25-32H2,1-5H3
InChIKeyWQLQOEWXAVJJPH-UHFFFAOYSA-N
XLogP11.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 511.14
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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Related Compounds

(2R)-1-(3,7-dimethyloctoxy)-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54767331
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
CID 56948152
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine
CID 56948275
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine
CID 56948276
(2R)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine
CID 56948277
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine
CID 56948401
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine
CID 56948402
(2R,12Z,15Z)-1-decoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
CID 56948403
(2R,12Z,15Z)-1-hexoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
CID 56948404
(2R,12Z,15Z)-1-hexadecoxy-N,N-dimethylhenicosa-12,15-dien-2-amine
CID 56948405
(2R,12Z,15Z)-N,N-dimethyl-1-undecoxyhenicosa-12,15-dien-2-amine
CID 56948406
N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 56948528

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine?
The IUPAC name of N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine (CID 123367063) is N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine.
What is the SMILES notation for N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine?
The canonical SMILES for N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine is CCCCCC=CCC(C)CCCCCCCCCOCC(CCCCCCCCCCC)N(C)C.
What is the InChIKey of N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine?
The InChIKey is WQLQOEWXAVJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO/c1-6-8-10-12-14-15-18-22-26-30-34(35(4)5)32-36-31-27-23-19-16-17-21-25-29-33(3)28-24-20-13-11-9-7-2/h20,24,33-34H,6-19,21-23,25-32H2,1-5H3.
What are the key properties of N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine?
N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine has a molecular weight of 507.93 g/mol, XLogP of 11.14, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(10-methyloctadec-12-enoxy)tridecan-2-amine is sourced from PubChem (CID 123367063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).