11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine

C52H105N — CID 170077856

IUPAC11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
SMILESC=C(CCCCCCCN(CCC)CCCCCCCCC(CCCCCC)CCCCCCCC)CCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H105N/c1-7-12-16-20-26-34-41-51(40-32-18-14-9-3)42-35-28-22-23-29-37-48-53(47-11-5)49-38-30-24-25-31-39-50(6)45-46-52(43-33-19-15-10-4)44-36-27-21-17-13-8-2/h51-52H,6-49H2,1-5H3
InChIKeySNBRJZFFBZTBRA-UHFFFAOYSA-N
MW744.42 g/mol
LogP18.78
Rot. Bonds46

About 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine

11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine (PubChem CID 170077856) has the molecular formula C52H105N and a molecular weight of 744.42 g/mol. Its IUPAC name is 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine.

Molecular Properties

Compound Name11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
PubChem CID170077856
Molecular FormulaC52H105N
Molecular Weight744.42 g/mol
Exact Mass743.82
IUPAC Name11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
SMILESC=C(CCCCCCCN(CCC)CCCCCCCCC(CCCCCC)CCCCCCCC)CCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H105N/c1-7-12-16-20-26-34-41-51(40-32-18-14-9-3)42-35-28-22-23-29-37-48-53(47-11-5)49-38-30-24-25-31-39-50(6)45-46-52(43-33-19-15-10-4)44-36-27-21-17-13-8-2/h51-52H,6-49H2,1-5H3
InChIKeySNBRJZFFBZTBRA-UHFFFAOYSA-N
XLogP18.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.42
LogP ≤ 518.78
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

5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
14-ethyl-11-methylideneoctacosane
CID 142291477
(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine
CID 156749378
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
N-(6-methylhept-6-enyl)-N-propyloctan-1-amine
CID 167036910
N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine
CID 170071949
ethene;8-methylidene-N-octyl-N,12-dipentylheptadecan-1-amine;1,1,2,3-tetramethylcyclopentane
CID 168962286
3-methylidene-6-propyldodecane
CID 155645472
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane
CID 171825332
4-ethyl-N,N-dipropyldodecan-1-amine
CID 174349455
N-(3-methylbutyl)-N-(8-methyldeca-8,9-dienyl)-8-methylideneoctadecan-1-amine;9-methylheptadecane
CID 169263282

Frequently Asked Questions

What is the IUPAC name of 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine?
The IUPAC name of 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine (CID 170077856) is 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine.
What is the SMILES notation for 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine?
The canonical SMILES for 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine is C=C(CCCCCCCN(CCC)CCCCCCCCC(CCCCCC)CCCCCCCC)CCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine?
The InChIKey is SNBRJZFFBZTBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H105N/c1-7-12-16-20-26-34-41-51(40-32-18-14-9-3)42-35-28-22-23-29-37-48-53(47-11-5)49-38-30-24-25-31-39-50(6)45-46-52(43-33-19-15-10-4)44-36-27-21-17-13-8-2/h51-52H,6-49H2,1-5H3.
What are the key properties of 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine?
11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine has a molecular weight of 744.42 g/mol, XLogP of 18.78, 46 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine is sourced from PubChem (CID 170077856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).