(1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine

C15H27N2+ — CID 170104841

IUPAC(1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine
SMILESCN(C)/C=C/C/C=C/C1=[N+](\C)CCCCCC1
InChIInChI=1S/C15H27N2/c1-16(2)13-9-6-8-12-15-11-7-4-5-10-14-17(15)3/h8-9,12-13H,4-7,10-11,14H2,1-3H3/q+1/b12-8+,13-9+,17-15+
InChIKeySNNSVJXVFZUNJJ-RRJOVMFDSA-N
MW235.40 g/mol
LogP3.06
Rot. Bonds4

About (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine

(1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine (PubChem CID 170104841) has the molecular formula C15H27N2+ and a molecular weight of 235.40 g/mol. Its IUPAC name is (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine.

Molecular Properties

Compound Name(1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine
PubChem CID170104841
Molecular FormulaC15H27N2+
Molecular Weight235.40 g/mol
Exact Mass235.22
IUPAC Name(1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine
SMILESCN(C)/C=C/C/C=C/C1=[N+](\C)CCCCCC1
InChIInChI=1S/C15H27N2/c1-16(2)13-9-6-8-12-15-11-7-4-5-10-14-17(15)3/h8-9,12-13H,4-7,10-11,14H2,1-3H3/q+1/b12-8+,13-9+,17-15+
InChIKeySNNSVJXVFZUNJJ-RRJOVMFDSA-N
XLogP3.06
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine?
The IUPAC name of (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine (CID 170104841) is (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine.
What is the SMILES notation for (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine?
The canonical SMILES for (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine is CN(C)/C=C/C/C=C/C1=[N+](\C)CCCCCC1.
What is the InChIKey of (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine?
The InChIKey is SNNSVJXVFZUNJJ-RRJOVMFDSA-N. The full InChI is InChI=1S/C15H27N2/c1-16(2)13-9-6-8-12-15-11-7-4-5-10-14-17(15)3/h8-9,12-13H,4-7,10-11,14H2,1-3H3/q+1/b12-8+,13-9+,17-15+.
What are the key properties of (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine?
(1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine has a molecular weight of 235.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-N,N-dimethyl-5-(1-methyl-2,3,4,5,6,7-hexahydroazocin-1-ium-8-yl)penta-1,4-dien-1-amine is sourced from PubChem (CID 170104841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).