1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium

C14H29N2+ — CID 123615422

IUPAC1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium
SMILESCC=CCN(C)C(C)[N+](C)(C)C(C)C=CC
InChIInChI=1S/C14H29N2/c1-8-10-12-15(5)14(4)16(6,7)13(3)11-9-2/h8-11,13-14H,12H2,1-7H3/q+1
InChIKeyGQDCMNWOQFHVAT-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.88
Rot. Bonds6

About 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium

1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium (PubChem CID 123615422) has the molecular formula C14H29N2+ and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium.

Molecular Properties

Compound Name1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium
PubChem CID123615422
Molecular FormulaC14H29N2+
Molecular Weight225.40 g/mol
Exact Mass225.23
IUPAC Name1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium
SMILESCC=CCN(C)C(C)[N+](C)(C)C(C)C=CC
InChIInChI=1S/C14H29N2/c1-8-10-12-15(5)14(4)16(6,7)13(3)11-9-2/h8-11,13-14H,12H2,1-7H3/q+1
InChIKeyGQDCMNWOQFHVAT-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium?
The IUPAC name of 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium (CID 123615422) is 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium.
What is the SMILES notation for 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium?
The canonical SMILES for 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium is CC=CCN(C)C(C)[N+](C)(C)C(C)C=CC.
What is the InChIKey of 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium?
The InChIKey is GQDCMNWOQFHVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2/c1-8-10-12-15(5)14(4)16(6,7)13(3)11-9-2/h8-11,13-14H,12H2,1-7H3/q+1.
What are the key properties of 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium?
1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium has a molecular weight of 225.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[but-2-enyl(methyl)amino]ethyl-dimethyl-pent-3-en-2-ylazanium is sourced from PubChem (CID 123615422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).