trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium

C9H21N2+ — CID 90902665

IUPACtrimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium
SMILESCC(=C[N+](C)(C)C)NC(C)C
InChIInChI=1S/C9H21N2/c1-8(2)10-9(3)7-11(4,5)6/h7-8,10H,1-6H3/q+1
InChIKeyPCCRELUVPMTUIH-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.55
Rot. Bonds3

About trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium

trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium (PubChem CID 90902665) has the molecular formula C9H21N2+ and a molecular weight of 157.28 g/mol. Its IUPAC name is trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium
PubChem CID90902665
Molecular FormulaC9H21N2+
Molecular Weight157.28 g/mol
Exact Mass157.17
IUPAC Nametrimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium
SMILESCC(=C[N+](C)(C)C)NC(C)C
InChIInChI=1S/C9H21N2/c1-8(2)10-9(3)7-11(4,5)6/h7-8,10H,1-6H3/q+1
InChIKeyPCCRELUVPMTUIH-UHFFFAOYSA-N
XLogP1.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium?
The IUPAC name of trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium (CID 90902665) is trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium.
What is the SMILES notation for trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium?
The canonical SMILES for trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium is CC(=C[N+](C)(C)C)NC(C)C.
What is the InChIKey of trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium?
The InChIKey is PCCRELUVPMTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2/c1-8(2)10-9(3)7-11(4,5)6/h7-8,10H,1-6H3/q+1.
What are the key properties of trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium?
trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium has a molecular weight of 157.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(propan-2-ylamino)prop-1-enyl]azanium is sourced from PubChem (CID 90902665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).