3-[bis(3-amino-3-iminopropyl)amino]propanimidamide

C9H21N7 — CID 143800285

IUPAC3-[bis(3-amino-3-iminopropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC/C(N)=N/[H])CC/C(N)=N/[H]
InChIInChI=1S/C9H21N7/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H3,10,11)(H3,12,13)(H3,14,15)
InChIKeyHKUAYONQZLRRJT-UHFFFAOYSA-N
MW227.32 g/mol
LogP-0.73
Rot. Bonds9

About 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide

3-[bis(3-amino-3-iminopropyl)amino]propanimidamide (PubChem CID 143800285) has the molecular formula C9H21N7 and a molecular weight of 227.32 g/mol. Its IUPAC name is 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[bis(3-amino-3-iminopropyl)amino]propanimidamide
PubChem CID143800285
Molecular FormulaC9H21N7
Molecular Weight227.32 g/mol
Exact Mass227.19
IUPAC Name3-[bis(3-amino-3-iminopropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC/C(N)=N/[H])CC/C(N)=N/[H]
InChIInChI=1S/C9H21N7/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H3,10,11)(H3,12,13)(H3,14,15)
InChIKeyHKUAYONQZLRRJT-UHFFFAOYSA-N
XLogP-0.73
TPSA152.85 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500227.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(Dimethylamino)propanimidamide
CID 3307867
3-[Ethyl(2-fluoroethyl)amino]propanimidamide
CID 80695719
3-[Ethyl(3-fluoropropyl)amino]propanimidamide
CID 81106618
3-[3-Fluoropropyl(methyl)amino]propanimidamide
CID 81106727
3-(1,4,4-Trimethylpiperazine-1,4-diium-1-yl)propanimidamide
CID 21340611
4-(Diethylamino)butanimidamide
CID 21508101
3-(Diethylamino)propanimidamide
CID 24689851
4-[(4-Amino-4-iminobutyl)amino]butanimidamide
CID 58052669
3-Aminopropyl-dimethyl-propanimidoylazanium
CID 90931989
[1-Amino-3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propylidene]azanium
CID 136186187
3-amino-N-(3-aminopropyl)-N-methylpropanimidamide
CID 140068389
3-(3-Aminopropylamino)propanimidamide
CID 140382237

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide?
The IUPAC name of 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide (CID 143800285) is 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide.
What is the SMILES notation for 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide?
The canonical SMILES for 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC/C(N)=N/[H])CC/C(N)=N/[H].
What is the InChIKey of 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide?
The InChIKey is HKUAYONQZLRRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N7/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H3,10,11)(H3,12,13)(H3,14,15).
What are the key properties of 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide?
3-[bis(3-amino-3-iminopropyl)amino]propanimidamide has a molecular weight of 227.32 g/mol, XLogP of -0.73, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-amino-3-iminopropyl)amino]propanimidamide is sourced from PubChem (CID 143800285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).