[3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium

C12H29N4O+ — CID 152834458

IUPAC[3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium
SMILESCCN(CCO)CN(CC)C(NC)C(C)=C[NH3+]
InChIInChI=1S/C12H28N4O/c1-5-15(7-8-17)10-16(6-2)12(14-4)11(3)9-13/h9,12,14,17H,5-8,10,13H2,1-4H3/p+1
InChIKeySXBACOVQUVMNNY-UHFFFAOYSA-O
MW245.39 g/mol
LogP-0.73
Rot. Bonds9

About [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium

[3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium (PubChem CID 152834458) has the molecular formula C12H29N4O+ and a molecular weight of 245.39 g/mol. Its IUPAC name is [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium.

Molecular Properties

Compound Name[3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium
PubChem CID152834458
Molecular FormulaC12H29N4O+
Molecular Weight245.39 g/mol
Exact Mass245.23
IUPAC Name[3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium
SMILESCCN(CCO)CN(CC)C(NC)C(C)=C[NH3+]
InChIInChI=1S/C12H28N4O/c1-5-15(7-8-17)10-16(6-2)12(14-4)11(3)9-13/h9,12,14,17H,5-8,10,13H2,1-4H3/p+1
InChIKeySXBACOVQUVMNNY-UHFFFAOYSA-O
XLogP-0.73
TPSA66.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium?
The IUPAC name of [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium (CID 152834458) is [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium.
What is the SMILES notation for [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium?
The canonical SMILES for [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium is CCN(CCO)CN(CC)C(NC)C(C)=C[NH3+].
What is the InChIKey of [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium?
The InChIKey is SXBACOVQUVMNNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H28N4O/c1-5-15(7-8-17)10-16(6-2)12(14-4)11(3)9-13/h9,12,14,17H,5-8,10,13H2,1-4H3/p+1.
What are the key properties of [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium?
[3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium has a molecular weight of 245.39 g/mol, XLogP of -0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl-[[ethyl(2-hydroxyethyl)amino]methyl]amino]-2-methyl-3-(methylamino)prop-1-enyl]azanium is sourced from PubChem (CID 152834458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).