[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium

C23H40NO2+ — CID 2028697

IUPAC[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
SMILESCC(C)Oc1ccc(C[NH2+]CC[C@H](C(C)C)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C23H39NO2/c1-17(2)22(20-12-14-25-23(5,6)15-20)11-13-24-16-19-7-9-21(10-8-19)26-18(3)4/h7-10,17-18,20,22,24H,11-16H2,1-6H3/p+1/t20-,22+/m0/s1
InChIKeyXSQWQHCMNCZHKU-RBBKRZOGSA-O
MW362.58 g/mol
LogP4.40
Rot. Bonds9

About [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium

[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium (PubChem CID 2028697) has the molecular formula C23H40NO2+ and a molecular weight of 362.58 g/mol. Its IUPAC name is [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
PubChem CID2028697
Molecular FormulaC23H40NO2+
Molecular Weight362.58 g/mol
Exact Mass362.31
IUPAC Name[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
SMILESCC(C)Oc1ccc(C[NH2+]CC[C@H](C(C)C)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C23H39NO2/c1-17(2)22(20-12-14-25-23(5,6)15-20)11-13-24-16-19-7-9-21(10-8-19)26-18(3)4/h7-10,17-18,20,22,24H,11-16H2,1-6H3/p+1/t20-,22+/m0/s1
InChIKeyXSQWQHCMNCZHKU-RBBKRZOGSA-O
XLogP4.40
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium?
The IUPAC name of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium (CID 2028697) is [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium.
What is the SMILES notation for [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium?
The canonical SMILES for [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium is CC(C)Oc1ccc(C[NH2+]CC[C@H](C(C)C)[C@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium?
The InChIKey is XSQWQHCMNCZHKU-RBBKRZOGSA-O. The full InChI is InChI=1S/C23H39NO2/c1-17(2)22(20-12-14-25-23(5,6)15-20)11-13-24-16-19-7-9-21(10-8-19)26-18(3)4/h7-10,17-18,20,22,24H,11-16H2,1-6H3/p+1/t20-,22+/m0/s1.
What are the key properties of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium?
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium has a molecular weight of 362.58 g/mol, XLogP of 4.40, 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]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium is sourced from PubChem (CID 2028697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).