(2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine

C19H37N2+ — CID 66920096

IUPAC(2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCC[N+]1(C)CCCCC1
InChIInChI=1S/C19H37N2/c1-18(2)10-8-11-19(3)12-14-20-13-9-17-21(4)15-6-5-7-16-21/h10,12,20H,5-9,11,13-17H2,1-4H3/q+1/b19-12+
InChIKeyNFVVWQGXJQEDCX-XDHOZWIPSA-N
MW293.52 g/mol
LogP4.29
Rot. Bonds9

About (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine

(2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine (PubChem CID 66920096) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine
PubChem CID66920096
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name(2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCC[N+]1(C)CCCCC1
InChIInChI=1S/C19H37N2/c1-18(2)10-8-11-19(3)12-14-20-13-9-17-21(4)15-6-5-7-16-21/h10,12,20H,5-9,11,13-17H2,1-4H3/q+1/b19-12+
InChIKeyNFVVWQGXJQEDCX-XDHOZWIPSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine?
The IUPAC name of (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine (CID 66920096) is (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine.
What is the SMILES notation for (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine?
The canonical SMILES for (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine is CC(C)=CCC/C(C)=C/CNCCC[N+]1(C)CCCCC1.
What is the InChIKey of (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine?
The InChIKey is NFVVWQGXJQEDCX-XDHOZWIPSA-N. The full InChI is InChI=1S/C19H37N2/c1-18(2)10-8-11-19(3)12-14-20-13-9-17-21(4)15-6-5-7-16-21/h10,12,20H,5-9,11,13-17H2,1-4H3/q+1/b19-12+.
What are the key properties of (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine?
(2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine has a molecular weight of 293.52 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-N-[3-(1-methylpiperidin-1-ium-1-yl)propyl]octa-2,6-dien-1-amine is sourced from PubChem (CID 66920096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).