[3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium

C33H42N7O3S+ — CID 58842951

IUPAC[3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium
SMILESC[N+](C)=COC(CCN1CCC(c2ccccc2)(c2nnn(CCNS(C)(=O)=O)n2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H42N7O3S/c1-38(2)27-43-33(29-15-9-5-10-16-29,30-17-11-6-12-18-30)21-25-39-23-19-32(20-24-39,28-13-7-4-8-14-28)31-35-37-40(36-31)26-22-34-44(3,41)42/h4-18,27,34H,19-26H2,1-3H3/q+1
InChIKeyYJOKXCXSMQIKJJ-UHFFFAOYSA-N
MW616.81 g/mol
LogP3.26
Rot. Bonds13

About [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium

[3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium (PubChem CID 58842951) has the molecular formula C33H42N7O3S+ and a molecular weight of 616.81 g/mol. Its IUPAC name is [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium.

Molecular Properties

Compound Name[3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium
PubChem CID58842951
Molecular FormulaC33H42N7O3S+
Molecular Weight616.81 g/mol
Exact Mass616.31
IUPAC Name[3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium
SMILESC[N+](C)=COC(CCN1CCC(c2ccccc2)(c2nnn(CCNS(C)(=O)=O)n2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H42N7O3S/c1-38(2)27-43-33(29-15-9-5-10-16-29,30-17-11-6-12-18-30)21-25-39-23-19-32(20-24-39,28-13-7-4-8-14-28)31-35-37-40(36-31)26-22-34-44(3,41)42/h4-18,27,34H,19-26H2,1-3H3/q+1
InChIKeyYJOKXCXSMQIKJJ-UHFFFAOYSA-N
XLogP3.26
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]ethyl]methanesulfonamide;N-[2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-2-yl]ethyl]methanesulfonamide;1-(3-isocyano-3,3-diphenylpropyl)-4-phenyl-4-(2H-tetrazol-5-yl)piperidine
CID 161146482
4-(2-benzyltetrazol-5-yl)-4-phenylpiperidine-1-carboxylic acid
CID 22240699
2-[5-(1-benzyl-4-phenylpiperidin-4-yl)tetrazol-2-yl]ethoxymethanamine
CID 143087593
4-[2-[(4-tert-butylphenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylic acid
CID 22240887
ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate
CID 23600772
2-[5-[1-(4-ethylphenyl)sulfonyl-4-phenylpiperidin-4-yl]tetrazol-2-yl]acetamide
CID 143087621
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
CID 70621572
azane;4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylic acid
CID 173450342
2-[5-[1-(3-isocyano-3,3-diphenylpropyl)-4-phenylpiperidin-4-yl]tetrazol-1-yl]acetamide
CID 58842942
N-[2-(4-imidazo[2,1-b][1,3]thiazol-6-yl-4-phenylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 165420834
4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
CID 91356446
[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 22240851

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium?
The IUPAC name of [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium (CID 58842951) is [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium.
What is the SMILES notation for [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium?
The canonical SMILES for [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium is C[N+](C)=COC(CCN1CCC(c2ccccc2)(c2nnn(CCNS(C)(=O)=O)n2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium?
The InChIKey is YJOKXCXSMQIKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N7O3S/c1-38(2)27-43-33(29-15-9-5-10-16-29,30-17-11-6-12-18-30)21-25-39-23-19-32(20-24-39,28-13-7-4-8-14-28)31-35-37-40(36-31)26-22-34-44(3,41)42/h4-18,27,34H,19-26H2,1-3H3/q+1.
What are the key properties of [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium?
[3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium has a molecular weight of 616.81 g/mol, XLogP of 3.26, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[2-(methanesulfonamido)ethyl]tetrazol-5-yl]-4-phenylpiperidin-1-yl]-1,1-diphenylpropoxy]methylidene-dimethylazanium is sourced from PubChem (CID 58842951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).