1-cyclopropylbutyl-dimethyl-(propylamino)azanium

C12H27N2+ — CID 91804718

IUPAC1-cyclopropylbutyl-dimethyl-(propylamino)azanium
SMILESCCCN[N+](C)(C)C(CCC)C1CC1
InChIInChI=1S/C12H27N2/c1-5-7-12(11-8-9-11)14(3,4)13-10-6-2/h11-13H,5-10H2,1-4H3/q+1
InChIKeyRZXBLDOBJLISEX-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.56
Rot. Bonds7

About 1-cyclopropylbutyl-dimethyl-(propylamino)azanium

1-cyclopropylbutyl-dimethyl-(propylamino)azanium (PubChem CID 91804718) has the molecular formula C12H27N2+ and a molecular weight of 199.36 g/mol. Its IUPAC name is 1-cyclopropylbutyl-dimethyl-(propylamino)azanium.

Molecular Properties

Compound Name1-cyclopropylbutyl-dimethyl-(propylamino)azanium
PubChem CID91804718
Molecular FormulaC12H27N2+
Molecular Weight199.36 g/mol
Exact Mass199.22
IUPAC Name1-cyclopropylbutyl-dimethyl-(propylamino)azanium
SMILESCCCN[N+](C)(C)C(CCC)C1CC1
InChIInChI=1S/C12H27N2/c1-5-7-12(11-8-9-11)14(3,4)13-10-6-2/h11-13H,5-10H2,1-4H3/q+1
InChIKeyRZXBLDOBJLISEX-UHFFFAOYSA-N
XLogP2.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylbutyl-dimethyl-(propylamino)azanium?
The IUPAC name of 1-cyclopropylbutyl-dimethyl-(propylamino)azanium (CID 91804718) is 1-cyclopropylbutyl-dimethyl-(propylamino)azanium.
What is the SMILES notation for 1-cyclopropylbutyl-dimethyl-(propylamino)azanium?
The canonical SMILES for 1-cyclopropylbutyl-dimethyl-(propylamino)azanium is CCCN[N+](C)(C)C(CCC)C1CC1.
What is the InChIKey of 1-cyclopropylbutyl-dimethyl-(propylamino)azanium?
The InChIKey is RZXBLDOBJLISEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N2/c1-5-7-12(11-8-9-11)14(3,4)13-10-6-2/h11-13H,5-10H2,1-4H3/q+1.
What are the key properties of 1-cyclopropylbutyl-dimethyl-(propylamino)azanium?
1-cyclopropylbutyl-dimethyl-(propylamino)azanium has a molecular weight of 199.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylbutyl-dimethyl-(propylamino)azanium is sourced from PubChem (CID 91804718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).