6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine

C48H87N — CID 170419624

IUPAC6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
SMILESC=C(CCCNC)CCc1ccc(CCCCCCCCC(=C)CC(CCCCCCCC)CCCCCCCC)c(CCCCCC)c1
InChIInChI=1S/C48H87N/c1-7-10-13-16-21-25-32-45(33-26-22-17-14-11-8-2)41-44(5)30-24-20-18-19-23-28-34-47-39-38-46(37-36-43(4)31-29-40-49-6)42-48(47)35-27-15-12-9-3/h38-39,42,45,49H,4-5,7-37,40-41H2,1-3,6H3
InChIKeyYWUPQCZHJMKADL-UHFFFAOYSA-N
MW678.23 g/mol
LogP15.63
Rot. Bonds37

About 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine

6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine (PubChem CID 170419624) has the molecular formula C48H87N and a molecular weight of 678.23 g/mol. Its IUPAC name is 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine.

Molecular Properties

Compound Name6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
PubChem CID170419624
Molecular FormulaC48H87N
Molecular Weight678.23 g/mol
Exact Mass677.68
IUPAC Name6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
SMILESC=C(CCCNC)CCc1ccc(CCCCCCCCC(=C)CC(CCCCCCCC)CCCCCCCC)c(CCCCCC)c1
InChIInChI=1S/C48H87N/c1-7-10-13-16-21-25-32-45(33-26-22-17-14-11-8-2)41-44(5)30-24-20-18-19-23-28-34-47-39-38-46(37-36-43(4)31-29-40-49-6)42-48(47)35-27-15-12-9-3/h38-39,42,45,49H,4-5,7-37,40-41H2,1-3,6H3
InChIKeyYWUPQCZHJMKADL-UHFFFAOYSA-N
XLogP15.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.23
LogP ≤ 515.63
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'}

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Related Compounds

6-[3-(13-heptyl-12-methylidenehenicosyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
CID 170419586
1,2-dimethyl-4-(4-methylidenedodecyl)benzene
CID 123685669
N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine
CID 146359720
1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine
CID 146359603
N-butyl-23-hexyl-3,21-dimethylidenenonacosan-12-amine
CID 174290780
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
1-dec-1-en-2-yl-1-(21-hexyl-19-methylideneheptacosan-10-yl)-2-methylhydrazine
CID 142475690
18,23-dimethylidene-20-propyltetracontane
CID 164602954
(15Z,18Z)-N-ethyl-4-methylidene-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine
CID 139380837
4-nonyl-2-pentylphenol
CID 86162849
ethane;2-methyl-4-(6-methylhept-6-enyl)-1-octylbenzene
CID 142267466

Frequently Asked Questions

What is the IUPAC name of 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine?
The IUPAC name of 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine (CID 170419624) is 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine.
What is the SMILES notation for 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine?
The canonical SMILES for 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine is C=C(CCCNC)CCc1ccc(CCCCCCCCC(=C)CC(CCCCCCCC)CCCCCCCC)c(CCCCCC)c1.
What is the InChIKey of 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine?
The InChIKey is YWUPQCZHJMKADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87N/c1-7-10-13-16-21-25-32-45(33-26-22-17-14-11-8-2)41-44(5)30-24-20-18-19-23-28-34-47-39-38-46(37-36-43(4)31-29-40-49-6)42-48(47)35-27-15-12-9-3/h38-39,42,45,49H,4-5,7-37,40-41H2,1-3,6H3.
What are the key properties of 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine?
6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine has a molecular weight of 678.23 g/mol, XLogP of 15.63, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine is sourced from PubChem (CID 170419624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).