(2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde

C22H34NO2+ — CID 57189038

IUPAC(2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
SMILESCC(C)C(CCCCCc1ccccc1)C(=O)[N+]1(C=O)CCC[C@H]1C
InChIInChI=1S/C22H34NO2/c1-18(2)21(22(25)23(17-24)16-10-11-19(23)3)15-9-5-8-14-20-12-6-4-7-13-20/h4,6-7,12-13,17-19,21H,5,8-11,14-16H2,1-3H3/q+1/t19-,21?,23?/m1/s1
InChIKeyXYVDALAZIWECER-VWRAKTAISA-N
MW344.52 g/mol
LogP4.74
Rot. Bonds9

About (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde

(2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde (PubChem CID 57189038) has the molecular formula C22H34NO2+ and a molecular weight of 344.52 g/mol. Its IUPAC name is (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde.

Molecular Properties

Compound Name(2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
PubChem CID57189038
Molecular FormulaC22H34NO2+
Molecular Weight344.52 g/mol
Exact Mass344.26
IUPAC Name(2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
SMILESCC(C)C(CCCCCc1ccccc1)C(=O)[N+]1(C=O)CCC[C@H]1C
InChIInChI=1S/C22H34NO2/c1-18(2)21(22(25)23(17-24)16-10-11-19(23)3)15-9-5-8-14-20-12-6-4-7-13-20/h4,6-7,12-13,17-19,21H,5,8-11,14-16H2,1-3H3/q+1/t19-,21?,23?/m1/s1
InChIKeyXYVDALAZIWECER-VWRAKTAISA-N
XLogP4.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
CID 57049852
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde
CID 15712745
(2S)-1-(10-phenyl-2-propan-2-yldecanoyl)pyrrolidine-2-carbaldehyde
CID 15712746
2-hydroxy-2-[(2S)-1-[(2S)-7-phenyl-2-propan-2-ylheptanoyl]pyrrolidin-2-yl]acetic acid
CID 70045519
2-(8-phenyloctyl)propanedioic acid
CID 20544236
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57316522
[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
CID 56627184
2-methyl-7-phenylheptan-3-ol
CID 10976646
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
(6-chloro-6-cyclopropylhexyl)benzene
CID 64508670
(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
CID 91807346

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde?
The IUPAC name of (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde (CID 57189038) is (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde.
What is the SMILES notation for (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde?
The canonical SMILES for (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde is CC(C)C(CCCCCc1ccccc1)C(=O)[N+]1(C=O)CCC[C@H]1C.
What is the InChIKey of (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde?
The InChIKey is XYVDALAZIWECER-VWRAKTAISA-N. The full InChI is InChI=1S/C22H34NO2/c1-18(2)21(22(25)23(17-24)16-10-11-19(23)3)15-9-5-8-14-20-12-6-4-7-13-20/h4,6-7,12-13,17-19,21H,5,8-11,14-16H2,1-3H3/q+1/t19-,21?,23?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde?
(2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde has a molecular weight of 344.52 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(7-phenyl-2-propan-2-ylheptanoyl)pyrrolidin-1-ium-1-carbaldehyde is sourced from PubChem (CID 57189038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).