1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium

C18H27ClN6O+2 — CID 7391597

IUPAC1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2CCOC)CC1
InChIInChI=1S/C18H25ClN6O/c1-3-8-23-9-11-24(12-10-23)17(15-4-6-16(19)7-5-15)18-20-21-22-25(18)13-14-26-2/h3-7,17H,1,8-14H2,2H3/p+2/t17-/m0/s1
InChIKeyOBBQBUMOCWHQGG-KRWDZBQOSA-P
MW378.91 g/mol
LogP-0.97
Rot. Bonds8

About 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium

1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium (PubChem CID 7391597) has the molecular formula C18H27ClN6O+2 and a molecular weight of 378.91 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium
PubChem CID7391597
Molecular FormulaC18H27ClN6O+2
Molecular Weight378.91 g/mol
Exact Mass378.19
IUPAC Name1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2CCOC)CC1
InChIInChI=1S/C18H25ClN6O/c1-3-8-23-9-11-24(12-10-23)17(15-4-6-16(19)7-5-15)18-20-21-22-25(18)13-14-26-2/h3-7,17H,1,8-14H2,2H3/p+2/t17-/m0/s1
InChIKeyOBBQBUMOCWHQGG-KRWDZBQOSA-P
XLogP-0.97
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7140574
1-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-propylpiperazine-1,4-diium
CID 7140536
4-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 7388462
1-[(R)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7391705
1-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 7391596
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1,4-diium
CID 7391551
1-[(R)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7391347
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 51685851
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7391762
2-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7383007

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium (CID 7391597) is 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium is C=CC[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2nnnn2CCOC)CC1.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium?
The InChIKey is OBBQBUMOCWHQGG-KRWDZBQOSA-P. The full InChI is InChI=1S/C18H25ClN6O/c1-3-8-23-9-11-24(12-10-23)17(15-4-6-16(19)7-5-15)18-20-21-22-25(18)13-14-26-2/h3-7,17H,1,8-14H2,2H3/p+2/t17-/m0/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium?
1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium has a molecular weight of 378.91 g/mol, XLogP of -0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium is sourced from PubChem (CID 7391597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).