2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium

C18H44N5O+ — CID 87595944

IUPAC2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium
SMILESCCC(O)CN(C)CCN(C)CCN(C)CC[N+](C)(C)CCNC
InChIInChI=1S/C18H44N5O/c1-8-18(24)17-22(5)13-12-20(3)10-11-21(4)14-16-23(6,7)15-9-19-2/h18-19,24H,8-17H2,1-7H3/q+1
InChIKeyJBOLMQFTELPONO-UHFFFAOYSA-N
MW346.58 g/mol
LogP-0.15
Rot. Bonds15

About 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium

2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium (PubChem CID 87595944) has the molecular formula C18H44N5O+ and a molecular weight of 346.58 g/mol. Its IUPAC name is 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium.

Molecular Properties

Compound Name2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium
PubChem CID87595944
Molecular FormulaC18H44N5O+
Molecular Weight346.58 g/mol
Exact Mass346.35
IUPAC Name2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium
SMILESCCC(O)CN(C)CCN(C)CCN(C)CC[N+](C)(C)CCNC
InChIInChI=1S/C18H44N5O/c1-8-18(24)17-22(5)13-12-20(3)10-11-21(4)14-16-23(6,7)15-9-19-2/h18-19,24H,8-17H2,1-7H3/q+1
InChIKeyJBOLMQFTELPONO-UHFFFAOYSA-N
XLogP-0.15
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium?
The IUPAC name of 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium (CID 87595944) is 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium.
What is the SMILES notation for 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium?
The canonical SMILES for 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium is CCC(O)CN(C)CCN(C)CCN(C)CC[N+](C)(C)CCNC.
What is the InChIKey of 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium?
The InChIKey is JBOLMQFTELPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H44N5O/c1-8-18(24)17-22(5)13-12-20(3)10-11-21(4)14-16-23(6,7)15-9-19-2/h18-19,24H,8-17H2,1-7H3/q+1.
What are the key properties of 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium?
2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium has a molecular weight of 346.58 g/mol, XLogP of -0.15, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium is sourced from PubChem (CID 87595944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).