1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium

C18H36N6+2 — CID 7397215

IUPAC1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@H](CC(C)C)c2nnnn2CCC(C)C)CC1
InChIInChI=1S/C18H34N6/c1-6-8-22-10-12-23(13-11-22)17(14-16(4)5)18-19-20-21-24(18)9-7-15(2)3/h6,15-17H,1,7-14H2,2-5H3/p+2/t17-/m1/s1
InChIKeySARZZQHZQFIDBO-QGZVFWFLSA-P
MW336.53 g/mol
LogP-0.22
Rot. Bonds9

About 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium

1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium (PubChem CID 7397215) has the molecular formula C18H36N6+2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium
PubChem CID7397215
Molecular FormulaC18H36N6+2
Molecular Weight336.53 g/mol
Exact Mass336.30
IUPAC Name1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@H](CC(C)C)c2nnnn2CCC(C)C)CC1
InChIInChI=1S/C18H34N6/c1-6-8-22-10-12-23(13-11-22)17(14-16(4)5)18-19-20-21-24(18)9-7-15(2)3/h6,15-17H,1,7-14H2,2-5H3/p+2/t17-/m1/s1
InChIKeySARZZQHZQFIDBO-QGZVFWFLSA-P
XLogP-0.22
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium?
The IUPAC name of 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium (CID 7397215) is 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium?
The canonical SMILES for 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium is C=CC[NH+]1CC[NH+]([C@H](CC(C)C)c2nnnn2CCC(C)C)CC1.
What is the InChIKey of 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium?
The InChIKey is SARZZQHZQFIDBO-QGZVFWFLSA-P. The full InChI is InChI=1S/C18H34N6/c1-6-8-22-10-12-23(13-11-22)17(14-16(4)5)18-19-20-21-24(18)9-7-15(2)3/h6,15-17H,1,7-14H2,2-5H3/p+2/t17-/m1/s1.
What are the key properties of 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium?
1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium has a molecular weight of 336.53 g/mol, XLogP of -0.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine-1,4-diium is sourced from PubChem (CID 7397215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).