3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate

C16H32N4O4-2 — CID 21124417

IUPAC3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate
SMILESNCCCN1CCN(CCCN)CC1.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/C10H24N4.C6H10O4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12;7-5(8)3-1-2-4-6(9)10/h1-12H2;1-4H2,(H,7,8)(H,9,10)/p-2
InChIKeyZWPKWMGPJWNIKP-UHFFFAOYSA-L
MW344.46 g/mol
LogP-2.65
Rot. Bonds11

About 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate

3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate (PubChem CID 21124417) has the molecular formula C16H32N4O4-2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate.

Molecular Properties

Compound Name3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate
PubChem CID21124417
Molecular FormulaC16H32N4O4-2
Molecular Weight344.46 g/mol
Exact Mass344.24
IUPAC Name3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate
SMILESNCCCN1CCN(CCCN)CC1.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/C10H24N4.C6H10O4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12;7-5(8)3-1-2-4-6(9)10/h1-12H2;1-4H2,(H,7,8)(H,9,10)/p-2
InChIKeyZWPKWMGPJWNIKP-UHFFFAOYSA-L
XLogP-2.65
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 5-2.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Hexanedioic acid, compd. with 1,4-piperazinedipropanamine (1:1)
CID 165314
Hexanedioic acid, polymer with N-(2-aminoethyl)-1,3-propanediamine and N,N''-1,2-ethanediylbis(1,3-propanediamine)
CID 44149195
Bis(hexanoate);piperazine-1,4-diium
CID 139063265
Piperazine-1,4-diium;bis(2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate)
CID 139063266
3-[4-(3-Aminopropyl)piperazin-1-yl]propan-1-amine;decanedioic acid
CID 20264952
3-[4-(3-Aminopropyl)piperazin-1-yl]propan-1-amine;octadecanoic acid
CID 67114563
Hexanedioic acid;3-piperazin-1-ylpropan-1-amine
CID 67498428
Hexanedioate;bis(2-piperazin-1-ium-1-ylethanamine)
CID 67738362
Hexanedioic acid;3-piperazin-1-ylpropane-1,1-diamine
CID 67863096
3-[4-(3-Aminopropyl)piperazin-1-yl]propan-1-amine;decanedioic acid;hexanedioic acid
CID 70479299
Bis(2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine);hexanedioic acid
CID 146314697
Bis(3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine);hexanedioic acid
CID 155347036

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate?
The IUPAC name of 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate (CID 21124417) is 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate.
What is the SMILES notation for 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate?
The canonical SMILES for 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate is NCCCN1CCN(CCCN)CC1.O=C([O-])CCCCC(=O)[O-].
What is the InChIKey of 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate?
The InChIKey is ZWPKWMGPJWNIKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H24N4.C6H10O4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12;7-5(8)3-1-2-4-6(9)10/h1-12H2;1-4H2,(H,7,8)(H,9,10)/p-2.
What are the key properties of 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate?
3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate has a molecular weight of 344.46 g/mol, XLogP of -2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate is sourced from PubChem (CID 21124417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).