N,N-di(heptadecyl)-16-methylheptadecan-1-amine

C52H107N — CID 139722751

IUPACN,N-di(heptadecyl)-16-methylheptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H107N/c1-5-7-9-11-13-15-17-19-21-25-29-33-37-41-45-49-53(50-46-42-38-34-30-26-22-20-18-16-14-12-10-8-6-2)51-47-43-39-35-31-27-23-24-28-32-36-40-44-48-52(3)4/h52H,5-51H2,1-4H3
InChIKeyNHJCVBLEZSVSTI-UHFFFAOYSA-N
MW746.43 g/mol
LogP19.15
Rot. Bonds48

About N,N-di(heptadecyl)-16-methylheptadecan-1-amine

N,N-di(heptadecyl)-16-methylheptadecan-1-amine (PubChem CID 139722751) has the molecular formula C52H107N and a molecular weight of 746.43 g/mol. Its IUPAC name is N,N-di(heptadecyl)-16-methylheptadecan-1-amine.

Molecular Properties

Compound NameN,N-di(heptadecyl)-16-methylheptadecan-1-amine
PubChem CID139722751
Molecular FormulaC52H107N
Molecular Weight746.43 g/mol
Exact Mass745.84
IUPAC NameN,N-di(heptadecyl)-16-methylheptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H107N/c1-5-7-9-11-13-15-17-19-21-25-29-33-37-41-45-49-53(50-46-42-38-34-30-26-22-20-18-16-14-12-10-8-6-2)51-47-43-39-35-31-27-23-24-28-32-36-40-44-48-52(3)4/h52H,5-51H2,1-4H3
InChIKeyNHJCVBLEZSVSTI-UHFFFAOYSA-N
XLogP19.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds48
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.43
LogP ≤ 519.15
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-(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

Frequently Asked Questions

What is the IUPAC name of N,N-di(heptadecyl)-16-methylheptadecan-1-amine?
The IUPAC name of N,N-di(heptadecyl)-16-methylheptadecan-1-amine (CID 139722751) is N,N-di(heptadecyl)-16-methylheptadecan-1-amine.
What is the SMILES notation for N,N-di(heptadecyl)-16-methylheptadecan-1-amine?
The canonical SMILES for N,N-di(heptadecyl)-16-methylheptadecan-1-amine is CCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of N,N-di(heptadecyl)-16-methylheptadecan-1-amine?
The InChIKey is NHJCVBLEZSVSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H107N/c1-5-7-9-11-13-15-17-19-21-25-29-33-37-41-45-49-53(50-46-42-38-34-30-26-22-20-18-16-14-12-10-8-6-2)51-47-43-39-35-31-27-23-24-28-32-36-40-44-48-52(3)4/h52H,5-51H2,1-4H3.
What are the key properties of N,N-di(heptadecyl)-16-methylheptadecan-1-amine?
N,N-di(heptadecyl)-16-methylheptadecan-1-amine has a molecular weight of 746.43 g/mol, XLogP of 19.15, 48 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(heptadecyl)-16-methylheptadecan-1-amine is sourced from PubChem (CID 139722751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).