azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine

C31H64N2O — CID 142260200

IUPACazane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine
SMILESC=C.C=C.CC.CCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1.N
InChIInChI=1S/C25H47NO.C2H6.2C2H4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-25-20-18-19-24(26)21-22-25;3*1-2;/h20-22,24H,2-19,23,26H2,1H3;1-2H3;2*1-2H2;1H3
InChIKeyIDGBKLIUYLOBEP-UHFFFAOYSA-N
MW480.87 g/mol
LogP10.62
Rot. Bonds18

About azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine

azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine (PubChem CID 142260200) has the molecular formula C31H64N2O and a molecular weight of 480.87 g/mol. Its IUPAC name is azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine.

Molecular Properties

Compound Nameazane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine
PubChem CID142260200
Molecular FormulaC31H64N2O
Molecular Weight480.87 g/mol
Exact Mass480.50
IUPAC Nameazane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine
SMILESC=C.C=C.CC.CCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1.N
InChIInChI=1S/C25H47NO.C2H6.2C2H4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-25-20-18-19-24(26)21-22-25;3*1-2;/h20-22,24H,2-19,23,26H2,1H3;1-2H3;2*1-2H2;1H3
InChIKeyIDGBKLIUYLOBEP-UHFFFAOYSA-N
XLogP10.62
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine?
The IUPAC name of azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine (CID 142260200) is azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine.
What is the SMILES notation for azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine?
The canonical SMILES for azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine is C=C.C=C.CC.CCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1.N.
What is the InChIKey of azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine?
The InChIKey is IDGBKLIUYLOBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO.C2H6.2C2H4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-25-20-18-19-24(26)21-22-25;3*1-2;/h20-22,24H,2-19,23,26H2,1H3;1-2H3;2*1-2H2;1H3.
What are the key properties of azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine?
azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine has a molecular weight of 480.87 g/mol, XLogP of 10.62, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 142260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).