2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium

C16H31N2O+ — CID 162728259

IUPAC2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium
SMILESCC1/C=C\CCC(C)(C(=O)NCC[N+](C)(C)C)CC1
InChIInChI=1S/C16H30N2O/c1-14-8-6-7-10-16(2,11-9-14)15(19)17-12-13-18(3,4)5/h6,8,14H,7,9-13H2,1-5H3/p+1/b8-6-
InChIKeyCFCRKPIYUMNMSE-VURMDHGXSA-O
MW267.44 g/mol
LogP2.58
Rot. Bonds4

About 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium

2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium (PubChem CID 162728259) has the molecular formula C16H31N2O+ and a molecular weight of 267.44 g/mol. Its IUPAC name is 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium
PubChem CID162728259
Molecular FormulaC16H31N2O+
Molecular Weight267.44 g/mol
Exact Mass267.24
IUPAC Name2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium
SMILESCC1/C=C\CCC(C)(C(=O)NCC[N+](C)(C)C)CC1
InChIInChI=1S/C16H30N2O/c1-14-8-6-7-10-16(2,11-9-14)15(19)17-12-13-18(3,4)5/h6,8,14H,7,9-13H2,1-5H3/p+1/b8-6-
InChIKeyCFCRKPIYUMNMSE-VURMDHGXSA-O
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-1-methylcyclohexane-1-carboxamide
CID 106828092
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
N-[2-(dimethylamino)ethyl]-1-methylcyclopentane-1-carboxamide;ethane
CID 142896714
[(1R,2E,6R)-6-[(2,5-dioxopyrrol-1-yl)methylcarbamoyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylcarbamate
CID 168832704
(3S)-3-methylcyclopentene
CID 11018803
N-(2-iodoethyl)-1-methylcyclohexane-1-carboxamide
CID 106829059
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
[(1S,2E,6S)-6-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methylcyclooct-2-en-1-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 166005351
N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide
CID 106827346
2-[(1-methyl-4-propan-2-ylcyclohexanecarbonyl)amino]acetic acid
CID 68999062
N-butyl-1-methylcyclohexane-1-carboxamide
CID 168924588

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium (CID 162728259) is 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium is CC1/C=C\CCC(C)(C(=O)NCC[N+](C)(C)C)CC1.
What is the InChIKey of 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium?
The InChIKey is CFCRKPIYUMNMSE-VURMDHGXSA-O. The full InChI is InChI=1S/C16H30N2O/c1-14-8-6-7-10-16(2,11-9-14)15(19)17-12-13-18(3,4)5/h6,8,14H,7,9-13H2,1-5H3/p+1/b8-6-.
What are the key properties of 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium?
2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium has a molecular weight of 267.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E)-1,6-dimethylcyclooct-4-ene-1-carbonyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 162728259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).