1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide

C13H21N2O+ — CID 123150738

IUPAC1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide
SMILESCC1=C/C(C)=[N+](\C)CCCCC=C1C(N)=O
InChIInChI=1S/C13H20N2O/c1-10-9-11(2)15(3)8-6-4-5-7-12(10)13(14)16/h7,9H,4-6,8H2,1-3H3,(H-,14,16)/p+1/b10-9?,12-7?,15-11+
InChIKeyGOCFKYBVYYAKSJ-RXODHXCLSA-O
MW221.32 g/mol
LogP1.63
Rot. Bonds1

About 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide

1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide (PubChem CID 123150738) has the molecular formula C13H21N2O+ and a molecular weight of 221.32 g/mol. Its IUPAC name is 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide.

Molecular Properties

Compound Name1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide
PubChem CID123150738
Molecular FormulaC13H21N2O+
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide
SMILESCC1=C/C(C)=[N+](\C)CCCCC=C1C(N)=O
InChIInChI=1S/C13H20N2O/c1-10-9-11(2)15(3)8-6-4-5-7-12(10)13(14)16/h7,9H,4-6,8H2,1-3H3,(H-,14,16)/p+1/b10-9?,12-7?,15-11+
InChIKeyGOCFKYBVYYAKSJ-RXODHXCLSA-O
XLogP1.63
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.63
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

2-But-1-en-2-yl-5-methyl-4-methylidene-7-methyliminohepta-2,5-dienamide
CID 91029792
(2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide
CID 91465047
N,N-dimethyl-5-propan-2-ylidene-6-propan-2-yliminocyclohexa-1,3-diene-1-carboxamide
CID 170408703

Frequently Asked Questions

What is the IUPAC name of 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide?
The IUPAC name of 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide (CID 123150738) is 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide.
What is the SMILES notation for 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide?
The canonical SMILES for 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide is CC1=C/C(C)=[N+](\C)CCCCC=C1C(N)=O.
What is the InChIKey of 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide?
The InChIKey is GOCFKYBVYYAKSJ-RXODHXCLSA-O. The full InChI is InChI=1S/C13H20N2O/c1-10-9-11(2)15(3)8-6-4-5-7-12(10)13(14)16/h7,9H,4-6,8H2,1-3H3,(H-,14,16)/p+1/b10-9?,12-7?,15-11+.
What are the key properties of 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide?
1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide has a molecular weight of 221.32 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,10-trimethyl-2,3,4,5-tetrahydroazecin-1-ium-7-carboxamide is sourced from PubChem (CID 123150738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).