1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium

C18H34N6+2 — CID 7383802

IUPAC1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](CC(C)C)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C18H32N6/c1-4-9-22-10-12-23(13-11-22)17(14-15(2)3)18-19-20-21-24(18)16-7-5-6-8-16/h4,15-17H,1,5-14H2,2-3H3/p+2/t17-/m0/s1
InChIKeyBSRWEYGUHUFPCB-KRWDZBQOSA-P
MW334.51 g/mol
LogP-0.16
Rot. Bonds7

About 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium

1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium (PubChem CID 7383802) has the molecular formula C18H34N6+2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium
PubChem CID7383802
Molecular FormulaC18H34N6+2
Molecular Weight334.51 g/mol
Exact Mass334.28
IUPAC Name1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](CC(C)C)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C18H32N6/c1-4-9-22-10-12-23(13-11-22)17(14-15(2)3)18-19-20-21-24(18)16-7-5-6-8-16/h4,15-17H,1,5-14H2,2-3H3/p+2/t17-/m0/s1
InChIKeyBSRWEYGUHUFPCB-KRWDZBQOSA-P
XLogP-0.16
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7397215
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383893
1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383925
1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383695
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383798
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)propyl]-4-cyclopentylpiperazine-1,4-diium
CID 7224059
1-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-cyclopentylpiperazine-1,4-diium
CID 7383587
1-cyclohexyl-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]piperazine-1,4-diium
CID 7383721
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)propyl]-4-phenylpiperazin-1-ium
CID 7383550
1-(1-cyclopentyltetrazol-5-yl)-N-methylethanamine
CID 103085419
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium-4-carboxamide
CID 7383765

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium?
The IUPAC name of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium (CID 7383802) is 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium?
The canonical SMILES for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium is C=CC[NH+]1CC[NH+]([C@@H](CC(C)C)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium?
The InChIKey is BSRWEYGUHUFPCB-KRWDZBQOSA-P. The full InChI is InChI=1S/C18H32N6/c1-4-9-22-10-12-23(13-11-22)17(14-15(2)3)18-19-20-21-24(18)16-7-5-6-8-16/h4,15-17H,1,5-14H2,2-3H3/p+2/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium?
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium has a molecular weight of 334.51 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium is sourced from PubChem (CID 7383802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).