N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride

C36H76ClN — CID 173228720

IUPACN-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)(C)C.Cl
InChIInChI=1S/C36H75N.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(36(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-35H2,1-5H3;1H
InChIKeyTZGLSAGJWIDSQY-UHFFFAOYSA-N
MW558.46 g/mol
LogP13.47
Rot. Bonds30

About N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride

N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride (PubChem CID 173228720) has the molecular formula C36H76ClN and a molecular weight of 558.46 g/mol. Its IUPAC name is N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride
PubChem CID173228720
Molecular FormulaC36H76ClN
Molecular Weight558.46 g/mol
Exact Mass557.57
IUPAC NameN-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)(C)C.Cl
InChIInChI=1S/C36H75N.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(36(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-35H2,1-5H3;1H
InChIKeyTZGLSAGJWIDSQY-UHFFFAOYSA-N
XLogP13.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 513.47
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

9-methyl-N,N-dioctyloctadecan-9-amine;hydrochloride
CID 175484802
N,N-ditert-butylhexadecan-1-amine
CID 138920579
2-methyl-N,N-dipentyltetradecan-2-amine
CID 139724044
N,N-diheptyl-2-methylhexadecan-2-amine
CID 139723991
N-(2-methylpentan-2-yl)-N-tridecyltridecan-1-amine
CID 139722947
2-methyl-N,N-dioctyloctan-2-amine
CID 139723132
N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine
CID 139722634
N-dodecyl-N-(2-methyldecan-2-yl)dodecan-1-amine
CID 139723218
N-(2-methylhexan-2-yl)-N-nonylnonan-1-amine
CID 139722528
2-methyl-N,N-dipentyldodecan-2-amine
CID 139723912
N-(2-methylpentan-2-yl)-N-nonylnonan-1-amine
CID 139723287
2-methyl-N,N-dipentylpentan-2-amine
CID 139722937

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride?
The IUPAC name of N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride (CID 173228720) is N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride.
What is the SMILES notation for N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride?
The canonical SMILES for N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)(C)C.Cl.
What is the InChIKey of N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride?
The InChIKey is TZGLSAGJWIDSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(36(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-35H2,1-5H3;1H.
What are the key properties of N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride?
N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride has a molecular weight of 558.46 g/mol, XLogP of 13.47, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride is sourced from PubChem (CID 173228720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).