6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine

C43H77N — CID 170419586

IUPAC6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
SMILESC=C(CCCNC)CCc1cccc(CCCCCCCCCCCC(=C)C(CCCCCCC)CCCCCCCC)c1
InChIInChI=1S/C43H77N/c1-6-8-10-12-21-25-34-43(33-24-18-11-9-7-2)40(4)29-22-19-16-14-13-15-17-20-23-30-41-31-26-32-42(38-41)36-35-39(3)28-27-37-44-5/h26,31-32,38,43-44H,3-4,6-25,27-30,33-37H2,1-2,5H3
InChIKeyBUOVGYVGCZKONX-UHFFFAOYSA-N
MW608.10 g/mol
LogP13.90
Rot. Bonds33

About 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine

6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine (PubChem CID 170419586) has the molecular formula C43H77N and a molecular weight of 608.10 g/mol. Its IUPAC name is 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine.

Molecular Properties

Compound Name6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
PubChem CID170419586
Molecular FormulaC43H77N
Molecular Weight608.10 g/mol
Exact Mass607.61
IUPAC Name6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
SMILESC=C(CCCNC)CCc1cccc(CCCCCCCCCCCC(=C)C(CCCCCCC)CCCCCCCC)c1
InChIInChI=1S/C43H77N/c1-6-8-10-12-21-25-34-43(33-24-18-11-9-7-2)40(4)29-22-19-16-14-13-15-17-20-23-30-41-31-26-32-42(38-41)36-35-39(3)28-27-37-44-5/h26,31-32,38,43-44H,3-4,6-25,27-30,33-37H2,1-2,5H3
InChIKeyBUOVGYVGCZKONX-UHFFFAOYSA-N
XLogP13.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.10
LogP ≤ 513.90
H-Bond Donors ≤ 51
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 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-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

6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
CID 170419624
1,3-di(tetradecyl)benzene
CID 91053224
1-methyl-3-(6-methylidenenonyl)benzene
CID 143689147
1,2-dimethyl-4-(4-methylidenedodecyl)benzene
CID 123685669
1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine
CID 146359603
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
1-[3,5-bis(3-methylidenedodecyl)phenyl]-N,N-dimethylmethanamine
CID 146359719
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979
1-benzyl-3-pentadecylbenzene
CID 173121378
13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine
CID 167044219
2-(3-pentylphenyl)ethanol
CID 163236984
N-methyl-6-(3-phenylphenyl)hexan-1-amine
CID 142524763

Frequently Asked Questions

What is the IUPAC name of 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine?
The IUPAC name of 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine (CID 170419586) is 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine.
What is the SMILES notation for 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine?
The canonical SMILES for 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine is C=C(CCCNC)CCc1cccc(CCCCCCCCCCCC(=C)C(CCCCCCC)CCCCCCCC)c1.
What is the InChIKey of 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine?
The InChIKey is BUOVGYVGCZKONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77N/c1-6-8-10-12-21-25-34-43(33-24-18-11-9-7-2)40(4)29-22-19-16-14-13-15-17-20-23-30-41-31-26-32-42(38-41)36-35-39(3)28-27-37-44-5/h26,31-32,38,43-44H,3-4,6-25,27-30,33-37H2,1-2,5H3.
What are the key properties of 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine?
6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine has a molecular weight of 608.10 g/mol, XLogP of 13.90, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine is sourced from PubChem (CID 170419586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).