[methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol

C29H33N2O3S- — CID 21480677

IUPAC[methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
SMILESCN(C)S(=O)[O-].OC1(c2ccccc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C27H27NO.C2H7NO2S/c29-27(20-8-2-1-3-9-20)14-16-28(17-15-27)19-26-18-23(21-10-4-6-12-24(21)26)22-11-5-7-13-25(22)26;1-3(2)6(4)5/h1-13,23,29H,14-19H2;1-2H3,(H,4,5)/p-1
InChIKeyYNRAHGCZVJDDTJ-UHFFFAOYSA-M
MW489.66 g/mol
LogP4.15
Rot. Bonds4

About [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol

[methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol (PubChem CID 21480677) has the molecular formula C29H33N2O3S- and a molecular weight of 489.66 g/mol. Its IUPAC name is [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name[methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
PubChem CID21480677
Molecular FormulaC29H33N2O3S-
Molecular Weight489.66 g/mol
Exact Mass489.22
IUPAC Name[methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
SMILESCN(C)S(=O)[O-].OC1(c2ccccc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C27H27NO.C2H7NO2S/c29-27(20-8-2-1-3-9-20)14-16-28(17-15-27)19-26-18-23(21-10-4-6-12-24(21)26)22-11-5-7-13-25(22)26;1-3(2)6(4)5/h1-13,23,29H,14-19H2;1-2H3,(H,4,5)/p-1
InChIKeyYNRAHGCZVJDDTJ-UHFFFAOYSA-M
XLogP4.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol?
The IUPAC name of [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol (CID 21480677) is [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol.
What is the SMILES notation for [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol?
The canonical SMILES for [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol is CN(C)S(=O)[O-].OC1(c2ccccc2)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol?
The InChIKey is YNRAHGCZVJDDTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27NO.C2H7NO2S/c29-27(20-8-2-1-3-9-20)14-16-28(17-15-27)19-26-18-23(21-10-4-6-12-24(21)26)22-11-5-7-13-25(22)26;1-3(2)6(4)5/h1-13,23,29H,14-19H2;1-2H3,(H,4,5)/p-1.
What are the key properties of [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol?
[methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol has a molecular weight of 489.66 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(sulfinato)amino]methane;4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol is sourced from PubChem (CID 21480677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).