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

C20H36NOS+ — CID 7554252

IUPAC[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium
SMILESCC(C)CC[C@H](CC[NH2+]Cc1cccs1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H35NOS/c1-16(2)7-8-17(18-10-12-22-20(3,4)14-18)9-11-21-15-19-6-5-13-23-19/h5-6,13,16-18,21H,7-12,14-15H2,1-4H3/p+1/t17-,18+/m1/s1
InChIKeyANGFVBLURPTQHP-MSOLQXFVSA-O
MW338.58 g/mol
LogP4.46
Rot. Bonds9

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

[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 7554252) has the molecular formula C20H36NOS+ and a molecular weight of 338.58 g/mol. Its IUPAC name is [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium
PubChem CID7554252
Molecular FormulaC20H36NOS+
Molecular Weight338.58 g/mol
Exact Mass338.25
IUPAC Name[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium
SMILESCC(C)CC[C@H](CC[NH2+]Cc1cccs1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H35NOS/c1-16(2)7-8-17(18-10-12-22-20(3,4)14-18)9-11-21-15-19-6-5-13-23-19/h5-6,13,16-18,21H,7-12,14-15H2,1-4H3/p+1/t17-,18+/m1/s1
InChIKeyANGFVBLURPTQHP-MSOLQXFVSA-O
XLogP4.46
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 54.46
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

3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine
CID 4975210
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium
CID 7094767
[(3S)-3-(furan-2-yl)-6-methylheptyl]-(thiophen-2-ylmethyl)azanium
CID 7623118
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
CID 7094770
(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
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate
CID 42507476
3-[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-diethylazanium
CID 7643138
[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)azanium
CID 7129182
N-[(4R)-2,2-dimethyloxan-4-yl]-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 899126
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine
CID 105170350

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium (CID 7554252) is [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium is CC(C)CC[C@H](CC[NH2+]Cc1cccs1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is ANGFVBLURPTQHP-MSOLQXFVSA-O. The full InChI is InChI=1S/C20H35NOS/c1-16(2)7-8-17(18-10-12-22-20(3,4)14-18)9-11-21-15-19-6-5-13-23-19/h5-6,13,16-18,21H,7-12,14-15H2,1-4H3/p+1/t17-,18+/m1/s1.
What are the key properties of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium?
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 338.58 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 7554252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).