N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine

C42H77N — CID 139723888

IUPACN-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(C=Cc1ccccc1)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-39-43(41-38-42-36-32-31-33-37-42)40-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-38,41H,3-30,34-35,39-40H2,1-2H3
InChIKeyJKNCBQUHEHOXAX-UHFFFAOYSA-N
MW596.09 g/mol
LogP14.70
Rot. Bonds34

About N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine

N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine (PubChem CID 139723888) has the molecular formula C42H77N and a molecular weight of 596.09 g/mol. Its IUPAC name is N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine.

Molecular Properties

Compound NameN-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine
PubChem CID139723888
Molecular FormulaC42H77N
Molecular Weight596.09 g/mol
Exact Mass595.61
IUPAC NameN-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(C=Cc1ccccc1)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-39-43(41-38-42-36-32-31-33-37-42)40-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-38,41H,3-30,34-35,39-40H2,1-2H3
InChIKeyJKNCBQUHEHOXAX-UHFFFAOYSA-N
XLogP14.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-nonyl-N-(2-phenylethenyl)nonan-1-amine
CID 139723314
N'-hexyl-N'-[(Z)-2-phenylethenyl]propane-1,3-diamine
CID 89198312
N-octadecyl-N-(4-phenylbut-3-enyl)octadecan-1-amine
CID 54387361
2-methyl-N-(2-methyltetradecan-2-yl)-N-[(E)-2-phenylethenyl]tetradecan-2-amine
CID 139722796
2-methyl-N,N-bis[(E)-2-phenylethenyl]tetradecan-2-amine
CID 139722692
[(E)-octadec-1-enyl]benzene
CID 22722345
pentan-1-ol;(E)-stilbene
CID 172553874
N-benzyl-N-hexylmethanethioamide
CID 54136238
16-methyl-N,N-bis(2-phenylethenyl)heptadecan-1-amine
CID 139723987
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
octadeca-1,3-dienylbenzene
CID 54155436

Frequently Asked Questions

What is the IUPAC name of N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine?
The IUPAC name of N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine (CID 139723888) is N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine.
What is the SMILES notation for N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine?
The canonical SMILES for N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine is CCCCCCCCCCCCCCCCCN(C=Cc1ccccc1)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine?
The InChIKey is JKNCBQUHEHOXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-39-43(41-38-42-36-32-31-33-37-42)40-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-38,41H,3-30,34-35,39-40H2,1-2H3.
What are the key properties of N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine?
N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine has a molecular weight of 596.09 g/mol, XLogP of 14.70, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptadecyl-N-(2-phenylethenyl)heptadecan-1-amine is sourced from PubChem (CID 139723888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).