N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine

C47H97N — CID 139723018

IUPACN-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)CCCCCCCCCCC(C)C
InChIInChI=1S/C47H97N/c1-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-44-48(46-42-38-34-30-27-31-35-39-43-47(3)4)45-41-37-33-29-26-24-22-20-18-16-14-12-10-8-6-2/h47H,5-46H2,1-4H3
InChIKeySZGOXQVLYSTCMT-UHFFFAOYSA-N
MW676.30 g/mol
LogP17.20
Rot. Bonds43

About N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine

N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine (PubChem CID 139723018) has the molecular formula C47H97N and a molecular weight of 676.30 g/mol. Its IUPAC name is N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine.

Molecular Properties

Compound NameN-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine
PubChem CID139723018
Molecular FormulaC47H97N
Molecular Weight676.30 g/mol
Exact Mass675.76
IUPAC NameN-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)CCCCCCCCCCC(C)C
InChIInChI=1S/C47H97N/c1-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-44-48(46-42-38-34-30-27-31-35-39-43-47(3)4)45-41-37-33-29-26-24-22-20-18-16-14-12-10-8-6-2/h47H,5-46H2,1-4H3
InChIKeySZGOXQVLYSTCMT-UHFFFAOYSA-N
XLogP17.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds43
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.30
LogP ≤ 517.20
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-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine?
The IUPAC name of N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine (CID 139723018) is N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine.
What is the SMILES notation for N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine?
The canonical SMILES for N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine is CCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)CCCCCCCCCCC(C)C.
What is the InChIKey of N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine?
The InChIKey is SZGOXQVLYSTCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H97N/c1-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-44-48(46-42-38-34-30-27-31-35-39-43-47(3)4)45-41-37-33-29-26-24-22-20-18-16-14-12-10-8-6-2/h47H,5-46H2,1-4H3.
What are the key properties of N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine?
N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine has a molecular weight of 676.30 g/mol, XLogP of 17.20, 43 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine is sourced from PubChem (CID 139723018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).