(E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine

C25H40N2O — CID 10452637

IUPAC(E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine
SMILESCON(C)CCCCCCCCCC/C=C/C#CCCCCc1cccnc1
InChIInChI=1S/C25H40N2O/c1-27(28-2)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-25-21-19-22-26-24-25/h5,7,19,21-22,24H,3-4,6,8,10,12-18,20,23H2,1-2H3/b7-5+
InChIKeyDCKCKRRIQLQELG-FNORWQNLSA-N
MW384.61 g/mol
LogP6.36
Rot. Bonds16

About (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine

(E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine (PubChem CID 10452637) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine.

Molecular Properties

Compound Name(E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine
PubChem CID10452637
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name(E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine
SMILESCON(C)CCCCCCCCCC/C=C/C#CCCCCc1cccnc1
InChIInChI=1S/C25H40N2O/c1-27(28-2)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-25-21-19-22-26-24-25/h5,7,19,21-22,24H,3-4,6,8,10,12-18,20,23H2,1-2H3/b7-5+
InChIKeyDCKCKRRIQLQELG-FNORWQNLSA-N
XLogP6.36
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-methoxy-N-methyl-14-pyridin-3-yltetradec-9-en-1-amine
CID 23426295
N-[(E)-10-fluoro-16-pyridin-3-ylhexadec-9-en-11-ynyl]-N-methylhydroxylamine
CID 162624144
3-[(E)-7-iodohept-6-enyl]pyridine
CID 11833526
16-pyridin-3-ylhexadec-7-yn-1-amine
CID 10448383
(E)-12-pyridin-3-yldodec-3-en-1-ol
CID 11043541
(Z)-18-pyridin-3-yloctadec-9-enamide
CID 122703819
(2S,4E,6E)-12-pyridin-3-yldodeca-4,6-dien-2-ol
CID 10061128
tert-butyl N-[(E)-12-pyridin-3-yldodec-3-enyl]carbamate
CID 11142934
5-butyl-N-methyl-N-(4-pyridin-3-ylbutyl)non-4-en-1-amine
CID 23051542
8-pyridin-3-yloctan-1-ol
CID 11830623
3-(14-methylpentadecyl)pyridine
CID 19697272
N,N-diethyl-3-pyridin-3-ylpropan-1-amine
CID 121009449

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine?
The IUPAC name of (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine (CID 10452637) is (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine.
What is the SMILES notation for (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine?
The canonical SMILES for (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine is CON(C)CCCCCCCCCC/C=C/C#CCCCCc1cccnc1.
What is the InChIKey of (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine?
The InChIKey is DCKCKRRIQLQELG-FNORWQNLSA-N. The full InChI is InChI=1S/C25H40N2O/c1-27(28-2)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-25-21-19-22-26-24-25/h5,7,19,21-22,24H,3-4,6,8,10,12-18,20,23H2,1-2H3/b7-5+.
What are the key properties of (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine?
(E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine has a molecular weight of 384.61 g/mol, XLogP of 6.36, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine is sourced from PubChem (CID 10452637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).