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

iodanium 5-aminopentanoate
CID 162316795
5-[4-(2-aminoethyl)piperazin-1-yl]pentanamide
CID 176925582
3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hydrochloride
CID 54610574
2-[4-(3-aminopropyl)piperazin-1-yl]acetic acid
CID 63653557
4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid
CID 59708799
tris(11-aminoundecanoate);gold(3+)
CID 173276062
[4-(3-aminopropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 79155437
1-[4-(3-aminopropyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 62588731
3-(4-butylpiperazin-1-yl)propan-1-amine
CID 15485218
6-(aziridin-1-yl)hexanoic acid
CID 141385441
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
octan-1-amine;octanoate
CID 23330056

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).