(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium

C26H38NO3+ — CID 2172948

IUPAC(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@H](c2ccc(C)cc2)[C@H]2CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C26H37NO3/c1-19-6-9-21(10-7-19)23(22-13-15-30-26(2,3)17-22)12-14-27-18-20-8-11-24(28-4)25(16-20)29-5/h6-11,16,22-23,27H,12-15,17-18H2,1-5H3/p+1/t22-,23+/m0/s1
InChIKeyJDMQXNFPAAYYAJ-XZOQPEGZSA-O
MW412.59 g/mol
LogP4.45
Rot. Bonds9

About (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium

(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium (PubChem CID 2172948) has the molecular formula C26H38NO3+ and a molecular weight of 412.59 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
PubChem CID2172948
Molecular FormulaC26H38NO3+
Molecular Weight412.59 g/mol
Exact Mass412.28
IUPAC Name(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@H](c2ccc(C)cc2)[C@H]2CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C26H37NO3/c1-19-6-9-21(10-7-19)23(22-13-15-30-26(2,3)17-22)12-14-27-18-20-8-11-24(28-4)25(16-20)29-5/h6-11,16,22-23,27H,12-15,17-18H2,1-5H3/p+1/t22-,23+/m0/s1
InChIKeyJDMQXNFPAAYYAJ-XZOQPEGZSA-O
XLogP4.45
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
3-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azaniumyl]propyl-dimethylazanium
CID 7643712
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077135
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 6936972
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
CID 751685
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]acetamide
CID 1119831
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
(3,4-dimethoxyphenyl)methyl-[(2S)-2-[(2S,4S)-2-ethyl-2-methyloxan-4-yl]-2-hydroxyethyl]azanium
CID 7075919
(3,4-dimethoxyphenyl)methyl-[(2S)-2-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-2-hydroxyethyl]azanium
CID 7075914
(3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium
CID 5134571
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium (CID 2172948) is (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium is COc1ccc(C[NH2+]CC[C@H](c2ccc(C)cc2)[C@H]2CCOC(C)(C)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium?
The InChIKey is JDMQXNFPAAYYAJ-XZOQPEGZSA-O. The full InChI is InChI=1S/C26H37NO3/c1-19-6-9-21(10-7-19)23(22-13-15-30-26(2,3)17-22)12-14-27-18-20-8-11-24(28-4)25(16-20)29-5/h6-11,16,22-23,27H,12-15,17-18H2,1-5H3/p+1/t22-,23+/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium?
(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium has a molecular weight of 412.59 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium is sourced from PubChem (CID 2172948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).