N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane

C53H105N — CID 169263282

IUPACN-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane
SMILESC=C=C(C)CCCCCCCN(CCCCCCCC(=C)CCCCCCCCCC)CCC(C)C.CCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C35H67N.C18H38/c1-7-9-10-11-12-13-16-22-27-35(6)28-23-18-15-20-25-31-36(32-29-33(3)4)30-24-19-14-17-21-26-34(5)8-2;1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h33H,2,6-7,9-32H2,1,3-5H3;18H,4-17H2,1-3H3
InChIKeyJXHBYCYRUZBBFY-UHFFFAOYSA-N
MW756.43 g/mol
LogP18.96
Rot. Bonds42

About N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane

N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane (PubChem CID 169263282) has the molecular formula C53H105N and a molecular weight of 756.43 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane
PubChem CID169263282
Molecular FormulaC53H105N
Molecular Weight756.43 g/mol
Exact Mass755.82
IUPAC NameN-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane
SMILESC=C=C(C)CCCCCCCN(CCCCCCCC(=C)CCCCCCCCCC)CCC(C)C.CCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C35H67N.C18H38/c1-7-9-10-11-12-13-16-22-27-35(6)28-23-18-15-20-25-31-36(32-29-33(3)4)30-24-19-14-17-21-26-34(5)8-2;1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h33H,2,6-7,9-32H2,1,3-5H3;18H,4-17H2,1-3H3
InChIKeyJXHBYCYRUZBBFY-UHFFFAOYSA-N
XLogP18.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.43
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethene;9-methylheptadecane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
CID 142431893
11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
CID 170077856
N-(3-methylbutyl)-N-octadecyloctadecan-1-amine
CID 139724073
N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381
2-methyl-5-methylideneundecane
CID 54320712
5-methyl-9-methylidenetetradecane
CID 142037910
4-ethynyl-2-methylpentadec-1-ene;heptane;3-methylundeca-1,2-diene;4-methylundecane
CID 142008997
N-hexadecyl-N-(8-methylnonyl)hexadecan-1-amine
CID 139723889
N,N-bis(12-methyltridecyl)heptadecan-1-amine
CID 139722647
N-heptyl-7-methyl-N-(7-methyloctyl)octan-1-amine
CID 139723142
N,N-didodecyl-16-methylheptadecan-1-amine
CID 139723359
11-methyl-N-(11-methyldodecyl)-N-pentyldodecan-1-amine
CID 139722518

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane?
The IUPAC name of N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane (CID 169263282) is N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane.
What is the SMILES notation for N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane?
The canonical SMILES for N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane is C=C=C(C)CCCCCCCN(CCCCCCCC(=C)CCCCCCCCCC)CCC(C)C.CCCCCCCCC(C)CCCCCCCC.
What is the InChIKey of N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane?
The InChIKey is JXHBYCYRUZBBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N.C18H38/c1-7-9-10-11-12-13-16-22-27-35(6)28-23-18-15-20-25-31-36(32-29-33(3)4)30-24-19-14-17-21-26-34(5)8-2;1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h33H,2,6-7,9-32H2,1,3-5H3;18H,4-17H2,1-3H3.
What are the key properties of N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane?
N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane has a molecular weight of 756.43 g/mol, XLogP of 18.96, 42 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane is sourced from PubChem (CID 169263282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).