1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine

C9H17N2+ — CID 123677821

IUPAC1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine
SMILESCC1CC/[N+](C)=C\CC=C1N
InChIInChI=1S/C9H17N2/c1-8-5-7-11(2)6-3-4-9(8)10/h4,6,8H,3,5,7,10H2,1-2H3/q+1/b9-4?,11-6-
InChIKeyOPYRDUFVDMJATQ-JBPBGBFWSA-N
MW153.25 g/mol
LogP0.97
Rot. Bonds

About 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine

1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine (PubChem CID 123677821) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine.

Molecular Properties

Compound Name1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine
PubChem CID123677821
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine
SMILESCC1CC/[N+](C)=C\CC=C1N
InChIInChI=1S/C9H17N2/c1-8-5-7-11(2)6-3-4-9(8)10/h4,6,8H,3,5,7,10H2,1-2H3/q+1/b9-4?,11-6-
InChIKeyOPYRDUFVDMJATQ-JBPBGBFWSA-N
XLogP0.97
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(3-methyl-3,4-dihydropyridin-6-yl)ethanamine
CID 91433495
6-Ethyl-1,3-dimethyl-3,4-dihydropyridin-1-ium
CID 123369361
3-N-ethylidene-4-methylhex-2-ene-1,3-diimine
CID 123537731
1-(3,4-dihydropyridin-6-yl)-N,2-dimethylpropan-2-amine
CID 143751746
(Z)-5-methyl-1-methyliminohex-2-en-3-amine
CID 166901162
N-[(Z)-1-(azetidin-3-yl)pent-2-en-2-yl]propan-1-imine
CID 167486130
(Z)-5-methyl-1-[(Z)-prop-1-enyl]iminohex-2-en-3-amine
CID 170196179
4-Methyl-1-methyliminohex-2-en-3-amine
CID 173833457
5-Methyl-1-propyliminohex-2-en-3-amine
CID 173989357
5-Methyl-1-methyliminohex-2-en-3-amine
CID 173989403
(Z)-1-(1-methylazetidin-3-yl)-4-methyliminobut-2-en-2-amine
CID 153393998

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine?
The IUPAC name of 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine (CID 123677821) is 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine.
What is the SMILES notation for 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine?
The canonical SMILES for 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine is CC1CC/[N+](C)=C\CC=C1N.
What is the InChIKey of 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine?
The InChIKey is OPYRDUFVDMJATQ-JBPBGBFWSA-N. The full InChI is InChI=1S/C9H17N2/c1-8-5-7-11(2)6-3-4-9(8)10/h4,6,8H,3,5,7,10H2,1-2H3/q+1/b9-4?,11-6-.
What are the key properties of 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine?
1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine has a molecular weight of 153.25 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,3,4,7-tetrahydroazocin-1-ium-5-amine is sourced from PubChem (CID 123677821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).