1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol

C24H27N2O2+ — CID 135758184

IUPAC1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol
SMILESCOc1ccccc1[C@@H](C/N=C/c1c(O)ccc2ccccc12)[NH+]1CCCC1
InChIInChI=1S/C24H26N2O2/c1-28-24-11-5-4-10-20(24)22(26-14-6-7-15-26)17-25-16-21-19-9-3-2-8-18(19)12-13-23(21)27/h2-5,8-13,16,22,27H,6-7,14-15,17H2,1H3/p+1/b25-16+/t22-/m1/s1
InChIKeyRRMBCNXWDSTSDA-NJRDNMGOSA-O
MW375.49 g/mol
LogP3.39
Rot. Bonds6

About 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol

1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol (PubChem CID 135758184) has the molecular formula C24H27N2O2+ and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol
PubChem CID135758184
Molecular FormulaC24H27N2O2+
Molecular Weight375.49 g/mol
Exact Mass375.21
IUPAC Name1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol
SMILESCOc1ccccc1[C@@H](C/N=C/c1c(O)ccc2ccccc12)[NH+]1CCCC1
InChIInChI=1S/C24H26N2O2/c1-28-24-11-5-4-10-20(24)22(26-14-6-7-15-26)17-25-16-21-19-9-3-2-8-18(19)12-13-23(21)27/h2-5,8-13,16,22,27H,6-7,14-15,17H2,1H3/p+1/b25-16+/t22-/m1/s1
InChIKeyRRMBCNXWDSTSDA-NJRDNMGOSA-O
XLogP3.39
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol (CID 135758184) is 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol is COc1ccccc1[C@@H](C/N=C/c1c(O)ccc2ccccc12)[NH+]1CCCC1.
What is the InChIKey of 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol?
The InChIKey is RRMBCNXWDSTSDA-NJRDNMGOSA-O. The full InChI is InChI=1S/C24H26N2O2/c1-28-24-11-5-4-10-20(24)22(26-14-6-7-15-26)17-25-16-21-19-9-3-2-8-18(19)12-13-23(21)27/h2-5,8-13,16,22,27H,6-7,14-15,17H2,1H3/p+1/b25-16+/t22-/m1/s1.
What are the key properties of 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol?
1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol has a molecular weight of 375.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135758184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).