N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine

C42H87N — CID 139723065

IUPACN-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine
SMILESCCCCCCCCCCCCCCCC(C)(C)N(CCCCCC)C(C)(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H87N/c1-8-11-14-17-19-21-23-25-27-29-31-33-35-38-41(4,5)43(40-37-16-13-10-3)42(6,7)39-36-34-32-30-28-26-24-22-20-18-15-12-9-2/h8-40H2,1-7H3
InChIKeyIRFGODHYFOEXIX-UHFFFAOYSA-N
MW606.17 g/mol
LogP15.39
Rot. Bonds35

About N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine

N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine (PubChem CID 139723065) has the molecular formula C42H87N and a molecular weight of 606.17 g/mol. Its IUPAC name is N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine.

Molecular Properties

Compound NameN-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine
PubChem CID139723065
Molecular FormulaC42H87N
Molecular Weight606.17 g/mol
Exact Mass605.68
IUPAC NameN-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine
SMILESCCCCCCCCCCCCCCCC(C)(C)N(CCCCCC)C(C)(C)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H87N/c1-8-11-14-17-19-21-23-25-27-29-31-33-35-38-41(4,5)43(40-37-16-13-10-3)42(6,7)39-36-34-32-30-28-26-24-22-20-18-15-12-9-2/h8-40H2,1-7H3
InChIKeyIRFGODHYFOEXIX-UHFFFAOYSA-N
XLogP15.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.17
LogP ≤ 515.39
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

2-methyl-N-(2-methyltridecan-2-yl)-N-nonyltridecan-2-amine
CID 139723690
N,N-bis(2-methyldecan-2-yl)dodecan-1-amine
CID 139723612
N,N-bis(2-methyldecan-2-yl)tridecan-1-amine
CID 139723232
N,N-bis(2-methyloctan-2-yl)pentadecan-1-amine
CID 139723897
2-methyl-N-(2-methylundecan-2-yl)-N-nonylundecan-2-amine
CID 139723201
N,N-bis(2-methylnonan-2-yl)heptadecan-1-amine
CID 139724071
2-methyl-N-(2-methylpentadecan-2-yl)-N-pentadecylpentadecan-2-amine
CID 139723389
N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine
CID 139723367
N-butyl-2-methyl-N-(2-methylpentadecan-2-yl)pentadecan-2-amine
CID 139722679
N-ethyl-2-methyl-N-(2-methyldodecan-2-yl)dodecan-2-amine
CID 139723254
N-ethyl-2-methyl-N-(2-methyloctan-2-yl)octan-2-amine
CID 139724053
2-methyl-N,N-dioctyloctan-2-amine
CID 139723132

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine?
The IUPAC name of N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine (CID 139723065) is N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine.
What is the SMILES notation for N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine?
The canonical SMILES for N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine is CCCCCCCCCCCCCCCC(C)(C)N(CCCCCC)C(C)(C)CCCCCCCCCCCCCCC.
What is the InChIKey of N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine?
The InChIKey is IRFGODHYFOEXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87N/c1-8-11-14-17-19-21-23-25-27-29-31-33-35-38-41(4,5)43(40-37-16-13-10-3)42(6,7)39-36-34-32-30-28-26-24-22-20-18-15-12-9-2/h8-40H2,1-7H3.
What are the key properties of N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine?
N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine has a molecular weight of 606.17 g/mol, XLogP of 15.39, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine is sourced from PubChem (CID 139723065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).