4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline

C20H33N7+2 — CID 7383081

IUPAC4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H31N7/c1-24(2)17-10-8-16(9-11-17)19(26-14-12-25(3)13-15-26)20-21-22-23-27(20)18-6-4-5-7-18/h8-11,18-19H,4-7,12-15H2,1-3H3/p+2/t19-/m0/s1
InChIKeyRKFAEZZMXNQWEQ-IBGZPJMESA-P
MW371.53 g/mol
LogP-0.64
Rot. Bonds5

About 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline

4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline (PubChem CID 7383081) has the molecular formula C20H33N7+2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline
PubChem CID7383081
Molecular FormulaC20H33N7+2
Molecular Weight371.53 g/mol
Exact Mass371.28
IUPAC Name4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H31N7/c1-24(2)17-10-8-16(9-11-17)19(26-14-12-25(3)13-15-26)20-21-22-23-27(20)18-6-4-5-7-18/h8-11,18-19H,4-7,12-15H2,1-3H3/p+2/t19-/m0/s1
InChIKeyRKFAEZZMXNQWEQ-IBGZPJMESA-P
XLogP-0.64
TPSA55.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline with MolForge

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Related Compounds

1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
1-cyclopentyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 7383860
1-cyclopentyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7383880
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383686
4-[(R)-(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]morpholin-4-ium
CID 7140869
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline (CID 7383081) is 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline?
The InChIKey is RKFAEZZMXNQWEQ-IBGZPJMESA-P. The full InChI is InChI=1S/C20H31N7/c1-24(2)17-10-8-16(9-11-17)19(26-14-12-25(3)13-15-26)20-21-22-23-27(20)18-6-4-5-7-18/h8-11,18-19H,4-7,12-15H2,1-3H3/p+2/t19-/m0/s1.
What are the key properties of 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline?
4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline has a molecular weight of 371.53 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 7383081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).