3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride

C30H59ClN2O — CID 173197044

IUPAC3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride
SMILESC=CC(NC(CC)N(C)C)C(=O)CCCCCCCCCCCC=CCCCCCCCC.Cl
InChIInChI=1S/C30H58N2O.ClH/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)31-30(8-3)32(4)5;/h7,15-16,28,30-31H,2,6,8-14,17-27H2,1,3-5H3;1H
InChIKeyVFGWXSHFXCOKKU-UHFFFAOYSA-N
MW499.27 g/mol
LogP9.02
Rot. Bonds25

About 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride

3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride (PubChem CID 173197044) has the molecular formula C30H59ClN2O and a molecular weight of 499.27 g/mol. Its IUPAC name is 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride
PubChem CID173197044
Molecular FormulaC30H59ClN2O
Molecular Weight499.27 g/mol
Exact Mass498.43
IUPAC Name3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride
SMILESC=CC(NC(CC)N(C)C)C(=O)CCCCCCCCCCCC=CCCCCCCCC.Cl
InChIInChI=1S/C30H58N2O.ClH/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)31-30(8-3)32(4)5;/h7,15-16,28,30-31H,2,6,8-14,17-27H2,1,3-5H3;1H
InChIKeyVFGWXSHFXCOKKU-UHFFFAOYSA-N
XLogP9.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.27
LogP ≤ 59.02
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)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid
CID 87105651
(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
3-amino-3-(dimethylamino)-4-ethenylhexacos-17-en-5-one
CID 173197056
formaldehyde;octadec-9-enoic acid
CID 159210703
(Z)-hexadec-9-enoic acid;hydrochloride
CID 88612066
azane;N-[1-(dimethylamino)propyl]octadecanamide
CID 175326640
N,N-dimethylmethanamine;(Z)-octadec-9-enamide;dihydrochloride
CID 174573210
(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
CID 175302717
ethene;octadec-9-enoic acid
CID 173100265
N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride?
The IUPAC name of 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride (CID 173197044) is 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride.
What is the SMILES notation for 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride?
The canonical SMILES for 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride is C=CC(NC(CC)N(C)C)C(=O)CCCCCCCCCCCC=CCCCCCCCC.Cl.
What is the InChIKey of 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride?
The InChIKey is VFGWXSHFXCOKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O.ClH/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)31-30(8-3)32(4)5;/h7,15-16,28,30-31H,2,6,8-14,17-27H2,1,3-5H3;1H.
What are the key properties of 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride?
3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride has a molecular weight of 499.27 g/mol, XLogP of 9.02, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)propylamino]pentacosa-1,16-dien-4-one;hydrochloride is sourced from PubChem (CID 173197044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).