[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium

C20H36NO2+ — CID 7094282

IUPAC[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium
SMILESCC(C)CC[C@H](CC[NH2+]Cc1ccco1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H35NO2/c1-16(2)7-8-17(18-10-13-23-20(3,4)14-18)9-11-21-15-19-6-5-12-22-19/h5-6,12,16-18,21H,7-11,13-15H2,1-4H3/p+1/t17-,18-/m1/s1
InChIKeyWOFHQFKMPWNEBG-QZTJIDSGSA-O
MW322.51 g/mol
LogP3.99
Rot. Bonds9

About [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium

[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium (PubChem CID 7094282) has the molecular formula C20H36NO2+ and a molecular weight of 322.51 g/mol. Its IUPAC name is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium
PubChem CID7094282
Molecular FormulaC20H36NO2+
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium
SMILESCC(C)CC[C@H](CC[NH2+]Cc1ccco1)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H35NO2/c1-16(2)7-8-17(18-10-13-23-20(3,4)14-18)9-11-21-15-19-6-5-12-22-19/h5-6,12,16-18,21H,7-11,13-15H2,1-4H3/p+1/t17-,18-/m1/s1
InChIKeyWOFHQFKMPWNEBG-QZTJIDSGSA-O
XLogP3.99
TPSA38.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(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]-[(E)-3-phenylprop-2-enyl]azanium
CID 7094767
[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium
CID 7069263
3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine
CID 4975210
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
CID 7094770
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
CID 7582478
(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 34253767
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-4-methylcyclohexan-1-amine
CID 7632688
N-(furan-2-ylmethyl)-2,2-dimethyloxan-4-amine
CID 2863086
(4R)-N-(furan-2-ylmethyl)-2,2-dimethyloxan-4-amine
CID 753866
(4S)-N-(furan-2-ylmethyl)-2,2-dimethyloxan-4-amine
CID 753865

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium?
The IUPAC name of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium (CID 7094282) is [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium.
What is the SMILES notation for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium?
The canonical SMILES for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium is CC(C)CC[C@H](CC[NH2+]Cc1ccco1)[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium?
The InChIKey is WOFHQFKMPWNEBG-QZTJIDSGSA-O. The full InChI is InChI=1S/C20H35NO2/c1-16(2)7-8-17(18-10-13-23-20(3,4)14-18)9-11-21-15-19-6-5-12-22-19/h5-6,12,16-18,21H,7-11,13-15H2,1-4H3/p+1/t17-,18-/m1/s1.
What are the key properties of [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium?
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium has a molecular weight of 322.51 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium is sourced from PubChem (CID 7094282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).