1-iminohenicos-4-en-3-amine

C21H42N2 — CID 57096369

IUPAC1-iminohenicos-4-en-3-amine
SMILES[H]/N=C/CC(N)C=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22/h17-18,20-22H,2-16,19,23H2,1H3/b18-17?,22-20+
InChIKeyKTTCVCSROLESMW-SNNNKILXSA-N
MW322.58 g/mol
LogP6.78
Rot. Bonds18

About 1-iminohenicos-4-en-3-amine

1-iminohenicos-4-en-3-amine (PubChem CID 57096369) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-iminohenicos-4-en-3-amine.

Molecular Properties

Compound Name1-iminohenicos-4-en-3-amine
PubChem CID57096369
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name1-iminohenicos-4-en-3-amine
SMILES[H]/N=C/CC(N)C=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22/h17-18,20-22H,2-16,19,23H2,1H3/b18-17?,22-20+
InChIKeyKTTCVCSROLESMW-SNNNKILXSA-N
XLogP6.78
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-octadec-9-en-1-imine
CID 19602050
Icos-3-ene-1,2-diamine
CID 53679714
Hexadec-3-ene-1,2-diamine
CID 54476835
Henicos-4-ene-2,3-diamine
CID 54561895
3-(Octadec-3-enylideneamino)propan-1-amine
CID 57133410
Octadec-3-en-1-imine
CID 57154526
Heptadec-3-ene-1,2-diamine
CID 117993293
Octadec-3-ene-1,2-diamine
CID 117993618
Nonadec-3-ene-1,2-diamine
CID 117993793
(4Z,10Z,19Z)-docosa-4,10,19-trien-1-imine
CID 126738178
(Z)-octadec-9-en-1-imine
CID 140491381
(E)-dec-8-ene-1,6-diimine
CID 140648812

Frequently Asked Questions

What is the IUPAC name of 1-iminohenicos-4-en-3-amine?
The IUPAC name of 1-iminohenicos-4-en-3-amine (CID 57096369) is 1-iminohenicos-4-en-3-amine.
What is the SMILES notation for 1-iminohenicos-4-en-3-amine?
The canonical SMILES for 1-iminohenicos-4-en-3-amine is [H]/N=C/CC(N)C=CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-iminohenicos-4-en-3-amine?
The InChIKey is KTTCVCSROLESMW-SNNNKILXSA-N. The full InChI is InChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22/h17-18,20-22H,2-16,19,23H2,1H3/b18-17?,22-20+.
What are the key properties of 1-iminohenicos-4-en-3-amine?
1-iminohenicos-4-en-3-amine has a molecular weight of 322.58 g/mol, XLogP of 6.78, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iminohenicos-4-en-3-amine is sourced from PubChem (CID 57096369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).