3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one

C30H58N2O — CID 173197056

IUPAC3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one
SMILESC=CC(C(=O)CCCCCCCCCCCC=CCCCCCCCC)C(N)(CC)N(C)C
InChIInChI=1S/C30H58N2O/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(33)28(7-2)30(31,8-3)32(4)5/h7,15-16,28H,2,6,8-14,17-27,31H2,1,3-5H3
InChIKeySVPJHLHBELWLDM-UHFFFAOYSA-N
MW462.81 g/mol
LogP8.58
Rot. Bonds24

About 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one

3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one (PubChem CID 173197056) has the molecular formula C30H58N2O and a molecular weight of 462.81 g/mol. Its IUPAC name is 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one.

Molecular Properties

Compound Name3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one
PubChem CID173197056
Molecular FormulaC30H58N2O
Molecular Weight462.81 g/mol
Exact Mass462.45
IUPAC Name3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one
SMILESC=CC(C(=O)CCCCCCCCCCCC=CCCCCCCCC)C(N)(CC)N(C)C
InChIInChI=1S/C30H58N2O/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(33)28(7-2)30(31,8-3)32(4)5/h7,15-16,28H,2,6,8-14,17-27,31H2,1,3-5H3
InChIKeySVPJHLHBELWLDM-UHFFFAOYSA-N
XLogP8.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.81
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
CID 87401017
(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
CID 141268780
2-amino-1,1,1-trihydroxyicos-11-en-3-one
CID 173363644
(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
CID 87665388
3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride
CID 173197044
N,N-dimethylmethanamine;(Z)-octadec-9-enamide;dihydrochloride
CID 174573210
bis((Z)-hexadec-9-enamide);prop-1-ene
CID 158850340
(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione
CID 175186248
(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide
CID 174815388
(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
CID 161286409
(E)-icos-11-enamide
CID 5365373
octadec-8-enamide
CID 57212690

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one?
The IUPAC name of 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one (CID 173197056) is 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one.
What is the SMILES notation for 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one?
The canonical SMILES for 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one is C=CC(C(=O)CCCCCCCCCCCC=CCCCCCCCC)C(N)(CC)N(C)C.
What is the InChIKey of 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one?
The InChIKey is SVPJHLHBELWLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(33)28(7-2)30(31,8-3)32(4)5/h7,15-16,28H,2,6,8-14,17-27,31H2,1,3-5H3.
What are the key properties of 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one?
3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one has a molecular weight of 462.81 g/mol, XLogP of 8.58, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one is sourced from PubChem (CID 173197056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).