3-(3-azaniumylpropanoylamino)propyl-dimethylazanium

C8H21N3O+2 — CID 42149132

IUPAC3-(3-azaniumylpropanoylamino)propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)CC[NH3+]
InChIInChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2
InChIKeyCKBSAZMXMFCAGN-UHFFFAOYSA-P
MW175.28 g/mol
LogP-2.73
Rot. Bonds6

About 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium

3-(3-azaniumylpropanoylamino)propyl-dimethylazanium (PubChem CID 42149132) has the molecular formula C8H21N3O+2 and a molecular weight of 175.28 g/mol. Its IUPAC name is 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium.

Molecular Properties

Compound Name3-(3-azaniumylpropanoylamino)propyl-dimethylazanium
PubChem CID42149132
Molecular FormulaC8H21N3O+2
Molecular Weight175.28 g/mol
Exact Mass175.17
IUPAC Name3-(3-azaniumylpropanoylamino)propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)CC[NH3+]
InChIInChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2
InChIKeyCKBSAZMXMFCAGN-UHFFFAOYSA-P
XLogP-2.73
TPSA61.18 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 5-2.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium?
The IUPAC name of 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium (CID 42149132) is 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium.
What is the SMILES notation for 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium?
The canonical SMILES for 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium is C[NH+](C)CCCNC(=O)CC[NH3+].
What is the InChIKey of 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium?
The InChIKey is CKBSAZMXMFCAGN-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2.
What are the key properties of 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium?
3-(3-azaniumylpropanoylamino)propyl-dimethylazanium has a molecular weight of 175.28 g/mol, XLogP of -2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azaniumylpropanoylamino)propyl-dimethylazanium is sourced from PubChem (CID 42149132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).