5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine

C44H87N — CID 166716171

IUPAC5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
SMILESC=C(CCCCCCCCCC)CCC(CCC)CCC(=C)CCCC(CCCCCCCCCCCC)CCCCN(C)C
InChIInChI=1S/C44H87N/c1-8-11-13-15-17-19-20-22-24-26-33-44(34-27-28-40-45(6)7)35-29-32-42(5)37-39-43(30-10-3)38-36-41(4)31-25-23-21-18-16-14-12-9-2/h43-44H,4-5,8-40H2,1-3,6-7H3
InChIKeyPTQIOPLXHMXSOA-UHFFFAOYSA-N
MW630.19 g/mol
LogP15.44
Rot. Bonds37

About 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine

5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine (PubChem CID 166716171) has the molecular formula C44H87N and a molecular weight of 630.19 g/mol. Its IUPAC name is 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine.

Molecular Properties

Compound Name5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
PubChem CID166716171
Molecular FormulaC44H87N
Molecular Weight630.19 g/mol
Exact Mass629.68
IUPAC Name5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
SMILESC=C(CCCCCCCCCC)CCC(CCC)CCC(=C)CCCC(CCCCCCCCCCCC)CCCCN(C)C
InChIInChI=1S/C44H87N/c1-8-11-13-15-17-19-20-22-24-26-33-44(34-27-28-40-45(6)7)35-29-32-42(5)37-39-43(30-10-3)38-36-41(4)31-25-23-21-18-16-14-12-9-2/h43-44H,4-5,8-40H2,1-3,6-7H3
InChIKeyPTQIOPLXHMXSOA-UHFFFAOYSA-N
XLogP15.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.19
LogP ≤ 515.44
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'}

Analyze 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
CID 170077856
N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine
CID 170071949
14-ethyl-11-methylideneoctacosane
CID 142291477
3-methylidene-6-propyldodecane
CID 155645472
1-(dimethylamino)-11-hexylheptadecan-6-one
CID 170053331
18,23-dimethylidene-20-propyltetracontane
CID 164602954
N,N-dimethyl-4-pentyldecan-1-amine
CID 154963901
(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one
CID 88890446
N-methyl-6-methylidene-N-octyloctadecan-1-amine
CID 154642833
ethene;9-methylheptadecane;N-methyl-8-methylidene-N-octyloctadecan-1-amine
CID 142431893
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine
CID 146359603

Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine?
The IUPAC name of 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine (CID 166716171) is 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine.
What is the SMILES notation for 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine?
The canonical SMILES for 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine is C=C(CCCCCCCCCC)CCC(CCC)CCC(=C)CCCC(CCCCCCCCCCCC)CCCCN(C)C.
What is the InChIKey of 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine?
The InChIKey is PTQIOPLXHMXSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N/c1-8-11-13-15-17-19-20-22-24-26-33-44(34-27-28-40-45(6)7)35-29-32-42(5)37-39-43(30-10-3)38-36-41(4)31-25-23-21-18-16-14-12-9-2/h43-44H,4-5,8-40H2,1-3,6-7H3.
What are the key properties of 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine?
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine has a molecular weight of 630.19 g/mol, XLogP of 15.44, 37 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine is sourced from PubChem (CID 166716171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).