1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine

C53H97N — CID 146359603

IUPAC1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine
SMILESC=C(CCCCCC(CCCCCC)CCCCCC)CCc1cc(CCC(=C)CCCCCC(CCCCCC)CCCCCC)cc(CN(C)C)c1
InChIInChI=1S/C53H97N/c1-9-13-17-25-33-49(34-26-18-14-10-2)37-29-21-23-31-47(5)39-41-51-43-52(45-53(44-51)46-54(7)8)42-40-48(6)32-24-22-30-38-50(35-27-19-15-11-3)36-28-20-16-12-4/h43-45,49-50H,5-6,9-42,46H2,1-4,7-8H3
InChIKeyCHYXSCVUYVYAAL-UHFFFAOYSA-N
MW748.37 g/mol
LogP17.74
Rot. Bonds40

About 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine

1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine (PubChem CID 146359603) has the molecular formula C53H97N and a molecular weight of 748.37 g/mol. Its IUPAC name is 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine
PubChem CID146359603
Molecular FormulaC53H97N
Molecular Weight748.37 g/mol
Exact Mass747.76
IUPAC Name1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine
SMILESC=C(CCCCCC(CCCCCC)CCCCCC)CCc1cc(CCC(=C)CCCCCC(CCCCCC)CCCCCC)cc(CN(C)C)c1
InChIInChI=1S/C53H97N/c1-9-13-17-25-33-49(34-26-18-14-10-2)37-29-21-23-31-47(5)39-41-51-43-52(45-53(44-51)46-54(7)8)42-40-48(6)32-24-22-30-38-50(35-27-19-15-11-3)36-28-20-16-12-4/h43-45,49-50H,5-6,9-42,46H2,1-4,7-8H3
InChIKeyCHYXSCVUYVYAAL-UHFFFAOYSA-N
XLogP17.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.37
LogP ≤ 517.74
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

1-[3,5-bis(3-methylidenedodecyl)phenyl]-N,N-dimethylmethanamine
CID 146359719
N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine
CID 146359720
1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one
CID 139438415
N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine
CID 170071949
1-[3,5-bis(5-ethenyltetradecyl)phenyl]-N,N-dimethylmethanamine
CID 146359749
N,N-dimethyl-1-[3-[(Z)-6-octyltetradec-1-enyl]-5-pentylphenyl]methanamine
CID 146359679
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
14-ethyl-11-methylideneoctacosane
CID 142291477
11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
CID 170077856
6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
CID 170419624
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine (CID 146359603) is 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine is C=C(CCCCCC(CCCCCC)CCCCCC)CCc1cc(CCC(=C)CCCCCC(CCCCCC)CCCCCC)cc(CN(C)C)c1.
What is the InChIKey of 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine?
The InChIKey is CHYXSCVUYVYAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H97N/c1-9-13-17-25-33-49(34-26-18-14-10-2)37-29-21-23-31-47(5)39-41-51-43-52(45-53(44-51)46-54(7)8)42-40-48(6)32-24-22-30-38-50(35-27-19-15-11-3)36-28-20-16-12-4/h43-45,49-50H,5-6,9-42,46H2,1-4,7-8H3.
What are the key properties of 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine?
1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine has a molecular weight of 748.37 g/mol, XLogP of 17.74, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 146359603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).