N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde

C114H209N3O — CID 160695648

IUPACN-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde
SMILESCCCCCCCCCCCCCCCCCC=Cc1ccc(N(C)CCCCCCCCCCCCCCCCCC)cc1.CCCCCCCCCCCCCCCCCCCc1ccc(N(C)CCCCCCCCCCCCCCCCCC)cc1.CCCCCCCCCCCCCCCCCCN(C)c1ccc(C=O)cc1
InChIInChI=1S/C44H83N.C44H81N.C26H45NO/c2*1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-43-38-40-44(41-39-43)45(3)42-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(2)26-21-19-25(24-28)20-22-26/h38-41H,4-37,42H2,1-3H3;35,37-41H,4-34,36,42H2,1-3H3;19-22,24H,3-18,23H2,1-2H3
InChIKeyRPYQFVIYDBSHCZ-UHFFFAOYSA-N
MW1637.95 g/mol
LogP39.43
Rot. Bonds90

About N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde

N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde (PubChem CID 160695648) has the molecular formula C114H209N3O and a molecular weight of 1637.95 g/mol. Its IUPAC name is N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde.

Molecular Properties

Compound NameN-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde
PubChem CID160695648
Molecular FormulaC114H209N3O
Molecular Weight1637.95 g/mol
Exact Mass1636.64
IUPAC NameN-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde
SMILESCCCCCCCCCCCCCCCCCC=Cc1ccc(N(C)CCCCCCCCCCCCCCCCCC)cc1.CCCCCCCCCCCCCCCCCCCc1ccc(N(C)CCCCCCCCCCCCCCCCCC)cc1.CCCCCCCCCCCCCCCCCCN(C)c1ccc(C=O)cc1
InChIInChI=1S/C44H83N.C44H81N.C26H45NO/c2*1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-43-38-40-44(41-39-43)45(3)42-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(2)26-21-19-25(24-28)20-22-26/h38-41H,4-37,42H2,1-3H3;35,37-41H,4-34,36,42H2,1-3H3;19-22,24H,3-18,23H2,1-2H3
InChIKeyRPYQFVIYDBSHCZ-UHFFFAOYSA-N
XLogP39.43
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds90
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001637.95
LogP ≤ 539.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-decyl-4-hept-1-enylbenzene
CID 173045869
4-[methyl(pentyl)amino]benzaldehyde
CID 43295080
ethane;4-pentylbenzaldehyde
CID 143882863
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
4-[(E)-hept-1-enyl]-N,N-dimethylaniline
CID 101050911
4-(4-hexylphenyl)but-3-ene-1-thiol
CID 170479144
N,4-dibutyl-N-methylaniline
CID 118183375
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
N-methyl-N-octyl-4-(2-pyridin-4-ylethenyl)aniline
CID 71341716
1-hexyl-4-(4-methoxybut-1-enyl)benzene
CID 69349252
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
4-[4-[ethyl(propyl)amino]butyl]benzaldehyde
CID 142783933

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde?
The IUPAC name of N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde (CID 160695648) is N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde.
What is the SMILES notation for N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde?
The canonical SMILES for N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde is CCCCCCCCCCCCCCCCCC=Cc1ccc(N(C)CCCCCCCCCCCCCCCCCC)cc1.CCCCCCCCCCCCCCCCCCCc1ccc(N(C)CCCCCCCCCCCCCCCCCC)cc1.CCCCCCCCCCCCCCCCCCN(C)c1ccc(C=O)cc1.
What is the InChIKey of N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde?
The InChIKey is RPYQFVIYDBSHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83N.C44H81N.C26H45NO/c2*1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-43-38-40-44(41-39-43)45(3)42-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27(2)26-21-19-25(24-28)20-22-26/h38-41H,4-37,42H2,1-3H3;35,37-41H,4-34,36,42H2,1-3H3;19-22,24H,3-18,23H2,1-2H3.
What are the key properties of N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde?
N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde has a molecular weight of 1637.95 g/mol, XLogP of 39.43, 90 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nonadec-1-enyl-N-octadecylaniline;N-methyl-4-nonadecyl-N-octadecylaniline;4-[methyl(octadecyl)amino]benzaldehyde is sourced from PubChem (CID 160695648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).