3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium

C21H39N2O+ — CID 7076146

IUPAC3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium
SMILESCC(=O)N(CCC[NH+](C)C)C[C@H]1CC=C(CCC=C(C)C)C[C@H]1C
InChIInChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1/t18-,21-/m1/s1
InChIKeyYFSDFXHVCMRUBE-WIYYLYMNSA-O
MW335.56 g/mol
LogP3.09
Rot. Bonds9

About 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium

3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium (PubChem CID 7076146) has the molecular formula C21H39N2O+ and a molecular weight of 335.56 g/mol. Its IUPAC name is 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium
PubChem CID7076146
Molecular FormulaC21H39N2O+
Molecular Weight335.56 g/mol
Exact Mass335.31
IUPAC Name3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium
SMILESCC(=O)N(CCC[NH+](C)C)C[C@H]1CC=C(CCC=C(C)C)C[C@H]1C
InChIInChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1/t18-,21-/m1/s1
InChIKeyYFSDFXHVCMRUBE-WIYYLYMNSA-O
XLogP3.09
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium with MolForge

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Related Compounds

methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 25317595
(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane
CID 98367353
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90326819
1-[[(2R,4R)-2-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 25423060
acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 142081315
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837
(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 91058261
1-methyl-1-[[2-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 3746963
8-bromo-3-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methylideneamino]pyrimido[5,4-b]indole-2,4-dione
CID 163169016

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium (CID 7076146) is 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium is CC(=O)N(CCC[NH+](C)C)C[C@H]1CC=C(CCC=C(C)C)C[C@H]1C.
What is the InChIKey of 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium?
The InChIKey is YFSDFXHVCMRUBE-WIYYLYMNSA-O. The full InChI is InChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1/t18-,21-/m1/s1.
What are the key properties of 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium?
3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium has a molecular weight of 335.56 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7076146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).