N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine

C50H103N — CID 139723792

IUPACN-(12-methyltridecyl)-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC(C)C
InChIInChI=1S/C50H103N/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-43-47-51(49-45-41-37-33-29-30-34-38-42-46-50(3)4)48-44-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h50H,5-49H2,1-4H3
InChIKeyBBZZHYIMZAWRSS-UHFFFAOYSA-N
MW718.38 g/mol
LogP18.37
Rot. Bonds46

About N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine

N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine (PubChem CID 139723792) has the molecular formula C50H103N and a molecular weight of 718.38 g/mol. Its IUPAC name is N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine.

Molecular Properties

Compound NameN-(12-methyltridecyl)-N-octadecyloctadecan-1-amine
PubChem CID139723792
Molecular FormulaC50H103N
Molecular Weight718.38 g/mol
Exact Mass717.81
IUPAC NameN-(12-methyltridecyl)-N-octadecyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC(C)C
InChIInChI=1S/C50H103N/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-43-47-51(49-45-41-37-33-29-30-34-38-42-46-50(3)4)48-44-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h50H,5-49H2,1-4H3
InChIKeyBBZZHYIMZAWRSS-UHFFFAOYSA-N
XLogP18.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.38
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(10-methylundecyl)hexadecan-1-amine
CID 139723319
N,N-dihexyl-12-methyltridecan-1-amine
CID 139723652
11-methyl-N-(11-methyldodecyl)-N-pentyldodecan-1-amine
CID 139722518
15-methyl-N,N-di(pentadecyl)hexadecan-1-amine
CID 139722859
N-(9-methyldecyl)-N-octadecyloctadecan-1-amine
CID 139722861
N,N-didodecyl-16-methylheptadecan-1-amine
CID 139723359
N,N-bis(12-methyltridecyl)heptadecan-1-amine
CID 139722647
N-heptyl-7-methyl-N-(7-methyloctyl)octan-1-amine
CID 139723142
N-decyl-12-methyl-N-(12-methyltridecyl)tridecan-1-amine
CID 139723116
13-methyl-N-(13-methyltetradecyl)-N-octyltetradecan-1-amine
CID 139723246
8-methyl-N-(8-methylnonyl)-N-octylnonan-1-amine
CID 139723771
N,N-diheptyl-16-methylheptadecan-1-amine
CID 139723972

Frequently Asked Questions

What is the IUPAC name of N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine?
The IUPAC name of N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine (CID 139723792) is N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine.
What is the SMILES notation for N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine?
The canonical SMILES for N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC(C)C.
What is the InChIKey of N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine?
The InChIKey is BBZZHYIMZAWRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H103N/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-43-47-51(49-45-41-37-33-29-30-34-38-42-46-50(3)4)48-44-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h50H,5-49H2,1-4H3.
What are the key properties of N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine?
N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine has a molecular weight of 718.38 g/mol, XLogP of 18.37, 46 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine is sourced from PubChem (CID 139723792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).