N,N-bis(12-methyltridecyl)heptadecan-1-amine

C45H93N — CID 139722647

IUPACN,N-bis(12-methyltridecyl)heptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCC(C)C)CCCCCCCCCCCC(C)C
InChIInChI=1S/C45H93N/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-31-36-41-46(42-37-32-27-22-17-19-24-29-34-39-44(2)3)43-38-33-28-23-18-20-25-30-35-40-45(4)5/h44-45H,6-43H2,1-5H3
InChIKeyKCUKYMMVUGYSNF-UHFFFAOYSA-N
MW648.25 g/mol
LogP16.27
Rot. Bonds40

About N,N-bis(12-methyltridecyl)heptadecan-1-amine

N,N-bis(12-methyltridecyl)heptadecan-1-amine (PubChem CID 139722647) has the molecular formula C45H93N and a molecular weight of 648.25 g/mol. Its IUPAC name is N,N-bis(12-methyltridecyl)heptadecan-1-amine.

Molecular Properties

Compound NameN,N-bis(12-methyltridecyl)heptadecan-1-amine
PubChem CID139722647
Molecular FormulaC45H93N
Molecular Weight648.25 g/mol
Exact Mass647.73
IUPAC NameN,N-bis(12-methyltridecyl)heptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCC(C)C)CCCCCCCCCCCC(C)C
InChIInChI=1S/C45H93N/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-31-36-41-46(42-37-32-27-22-17-19-24-29-34-39-44(2)3)43-38-33-28-23-18-20-25-30-35-40-45(4)5/h44-45H,6-43H2,1-5H3
InChIKeyKCUKYMMVUGYSNF-UHFFFAOYSA-N
XLogP16.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.25
LogP ≤ 516.27
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-heptyl-7-methyl-N-(7-methyloctyl)octan-1-amine
CID 139723142
N-(12-methyltridecyl)-N-octadecyloctadecan-1-amine
CID 139723792
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,N-bis(12-methyltridecyl)heptadecan-1-amine?
The IUPAC name of N,N-bis(12-methyltridecyl)heptadecan-1-amine (CID 139722647) is N,N-bis(12-methyltridecyl)heptadecan-1-amine.
What is the SMILES notation for N,N-bis(12-methyltridecyl)heptadecan-1-amine?
The canonical SMILES for N,N-bis(12-methyltridecyl)heptadecan-1-amine is CCCCCCCCCCCCCCCCCN(CCCCCCCCCCCC(C)C)CCCCCCCCCCCC(C)C.
What is the InChIKey of N,N-bis(12-methyltridecyl)heptadecan-1-amine?
The InChIKey is KCUKYMMVUGYSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93N/c1-6-7-8-9-10-11-12-13-14-15-16-21-26-31-36-41-46(42-37-32-27-22-17-19-24-29-34-39-44(2)3)43-38-33-28-23-18-20-25-30-35-40-45(4)5/h44-45H,6-43H2,1-5H3.
What are the key properties of N,N-bis(12-methyltridecyl)heptadecan-1-amine?
N,N-bis(12-methyltridecyl)heptadecan-1-amine has a molecular weight of 648.25 g/mol, XLogP of 16.27, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(12-methyltridecyl)heptadecan-1-amine is sourced from PubChem (CID 139722647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).