1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride

C19H43Cl2N3 — CID 157184968

IUPAC1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride
SMILESCC(C)CCN1CC[NH2+]CC1.CC(C)CC[NH+]1CCCCC1.[Cl-].[Cl-]
InChIInChI=1S/C10H21N.C9H20N2.2ClH/c1-10(2)6-9-11-7-4-3-5-8-11;1-9(2)3-6-11-7-4-10-5-8-11;;/h10H,3-9H2,1-2H3;9-10H,3-8H2,1-2H3;2*1H
InChIKeyBHPJZUBBNZRIKE-UHFFFAOYSA-N
MW384.48 g/mol
LogP-4.98
Rot. Bonds6

About 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride

1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride (PubChem CID 157184968) has the molecular formula C19H43Cl2N3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride.

Molecular Properties

Compound Name1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride
PubChem CID157184968
Molecular FormulaC19H43Cl2N3
Molecular Weight384.48 g/mol
Exact Mass383.28
IUPAC Name1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride
SMILESCC(C)CCN1CC[NH2+]CC1.CC(C)CC[NH+]1CCCCC1.[Cl-].[Cl-]
InChIInChI=1S/C10H21N.C9H20N2.2ClH/c1-10(2)6-9-11-7-4-3-5-8-11;1-9(2)3-6-11-7-4-10-5-8-11;;/h10H,3-9H2,1-2H3;9-10H,3-8H2,1-2H3;2*1H
InChIKeyBHPJZUBBNZRIKE-UHFFFAOYSA-N
XLogP-4.98
TPSA24.29 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 5-4.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride?
The IUPAC name of 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride (CID 157184968) is 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride.
What is the SMILES notation for 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride?
The canonical SMILES for 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride is CC(C)CCN1CC[NH2+]CC1.CC(C)CC[NH+]1CCCCC1.[Cl-].[Cl-].
What is the InChIKey of 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride?
The InChIKey is BHPJZUBBNZRIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C9H20N2.2ClH/c1-10(2)6-9-11-7-4-3-5-8-11;1-9(2)3-6-11-7-4-10-5-8-11;;/h10H,3-9H2,1-2H3;9-10H,3-8H2,1-2H3;2*1H.
What are the key properties of 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride?
1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride has a molecular weight of 384.48 g/mol, XLogP of -4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)piperazin-4-ium;1-(3-methylbutyl)piperidin-1-ium;dichloride is sourced from PubChem (CID 157184968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).