azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane

C31H68N2O — CID 142260208

IUPACazane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane
SMILESCC.CC.CCC.CCCCCCCCCCCCCCCCCCOC1=CCC(N)C=C1.N
InChIInChI=1S/C24H45NO.C3H8.2C2H6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;1-3-2;2*1-2;/h18,20-21,23H,2-17,19,22,25H2,1H3;3H2,1-2H3;2*1-2H3;1H3
InChIKeyRGZVOMPNMVNOGI-UHFFFAOYSA-N
MW484.90 g/mol
LogP11.07
Rot. Bonds18

About azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane

azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane (PubChem CID 142260208) has the molecular formula C31H68N2O and a molecular weight of 484.90 g/mol. Its IUPAC name is azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane.

Molecular Properties

Compound Nameazane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane
PubChem CID142260208
Molecular FormulaC31H68N2O
Molecular Weight484.90 g/mol
Exact Mass484.53
IUPAC Nameazane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane
SMILESCC.CC.CCC.CCCCCCCCCCCCCCCCCCOC1=CCC(N)C=C1.N
InChIInChI=1S/C24H45NO.C3H8.2C2H6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;1-3-2;2*1-2;/h18,20-21,23H,2-17,19,22,25H2,1H3;3H2,1-2H3;2*1-2H3;1H3
InChIKeyRGZVOMPNMVNOGI-UHFFFAOYSA-N
XLogP11.07
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.90
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane?
The IUPAC name of azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane (CID 142260208) is azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane.
What is the SMILES notation for azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane?
The canonical SMILES for azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane is CC.CC.CCC.CCCCCCCCCCCCCCCCCCOC1=CCC(N)C=C1.N.
What is the InChIKey of azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane?
The InChIKey is RGZVOMPNMVNOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO.C3H8.2C2H6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;1-3-2;2*1-2;/h18,20-21,23H,2-17,19,22,25H2,1H3;3H2,1-2H3;2*1-2H3;1H3.
What are the key properties of azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane?
azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane has a molecular weight of 484.90 g/mol, XLogP of 11.07, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane is sourced from PubChem (CID 142260208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).