[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium

C24H40NO+ — CID 7094767

IUPAC[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium
SMILESCC(C)CC[C@H](CC[NH2+]C/C=C/c1ccccc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C24H39NO/c1-20(2)12-13-22(23-15-18-26-24(3,4)19-23)14-17-25-16-8-11-21-9-6-5-7-10-21/h5-11,20,22-23,25H,12-19H2,1-4H3/p+1/b11-8+/t22-,23-/m1/s1
InChIKeyKVPNTTYXOXZHSK-MGVRZVOUSA-O
MW358.59 g/mol
LogP4.91
Rot. Bonds10

About [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium

[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium (PubChem CID 7094767) has the molecular formula C24H40NO+ and a molecular weight of 358.59 g/mol. Its IUPAC name is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium.

Molecular Properties

Compound Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium
PubChem CID7094767
Molecular FormulaC24H40NO+
Molecular Weight358.59 g/mol
Exact Mass358.31
IUPAC Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium
SMILESCC(C)CC[C@H](CC[NH2+]C/C=C/c1ccccc1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C24H39NO/c1-20(2)12-13-22(23-15-18-26-24(3,4)19-23)14-17-25-16-8-11-21-9-6-5-7-10-21/h5-11,20,22-23,25H,12-19H2,1-4H3/p+1/b11-8+/t22-,23-/m1/s1
InChIKeyKVPNTTYXOXZHSK-MGVRZVOUSA-O
XLogP4.91
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
CID 7094770
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium
CID 7554252
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium
CID 7094282
[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium
CID 7069263
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
CID 7582478
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998
(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 34253767
3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium
CID 7644088
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-4-methylcyclohexan-1-amine
CID 7632688
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
CID 7358429
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium?
The IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium (CID 7094767) is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium.
What is the SMILES notation for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium?
The canonical SMILES for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium is CC(C)CC[C@H](CC[NH2+]C/C=C/c1ccccc1)[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium?
The InChIKey is KVPNTTYXOXZHSK-MGVRZVOUSA-O. The full InChI is InChI=1S/C24H39NO/c1-20(2)12-13-22(23-15-18-26-24(3,4)19-23)14-17-25-16-8-11-21-9-6-5-7-10-21/h5-11,20,22-23,25H,12-19H2,1-4H3/p+1/b11-8+/t22-,23-/m1/s1.
What are the key properties of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium?
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium has a molecular weight of 358.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium is sourced from PubChem (CID 7094767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).