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

C27H53NO — CID 142260219

IUPACethane;4-octadecoxycyclohepta-2,4-dien-1-amine
SMILESCC.CCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1
InChIInChI=1S/C25H47NO.C2H6/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;1-2/h20-22,24H,2-19,23,26H2,1H3;1-2H3
InChIKeyDHNRLWXVAMSUQZ-UHFFFAOYSA-N
MW407.73 g/mol
LogP8.85
Rot. Bonds18

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

ethane;4-octadecoxycyclohepta-2,4-dien-1-amine (PubChem CID 142260219) has the molecular formula C27H53NO and a molecular weight of 407.73 g/mol. Its IUPAC name is ethane;4-octadecoxycyclohepta-2,4-dien-1-amine.

Molecular Properties

Compound Nameethane;4-octadecoxycyclohepta-2,4-dien-1-amine
PubChem CID142260219
Molecular FormulaC27H53NO
Molecular Weight407.73 g/mol
Exact Mass407.41
IUPAC Nameethane;4-octadecoxycyclohepta-2,4-dien-1-amine
SMILESCC.CCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1
InChIInChI=1S/C25H47NO.C2H6/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;1-2/h20-22,24H,2-19,23,26H2,1H3;1-2H3
InChIKeyDHNRLWXVAMSUQZ-UHFFFAOYSA-N
XLogP8.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethane;4-octadecoxycyclohepta-2,4-dien-1-amine?
The IUPAC name of ethane;4-octadecoxycyclohepta-2,4-dien-1-amine (CID 142260219) is ethane;4-octadecoxycyclohepta-2,4-dien-1-amine.
What is the SMILES notation for ethane;4-octadecoxycyclohepta-2,4-dien-1-amine?
The canonical SMILES for ethane;4-octadecoxycyclohepta-2,4-dien-1-amine is CC.CCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1.
What is the InChIKey of ethane;4-octadecoxycyclohepta-2,4-dien-1-amine?
The InChIKey is DHNRLWXVAMSUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO.C2H6/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;1-2/h20-22,24H,2-19,23,26H2,1H3;1-2H3.
What are the key properties of ethane;4-octadecoxycyclohepta-2,4-dien-1-amine?
ethane;4-octadecoxycyclohepta-2,4-dien-1-amine has a molecular weight of 407.73 g/mol, XLogP of 8.85, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-octadecoxycyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 142260219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).