2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium

C19H39N4+ — CID 173199010

IUPAC2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium
SMILESC=CCC(C=C)(NCN1CCCCC1)[NH+](C)CCN(CC)CC
InChIInChI=1S/C19H38N4/c1-6-13-19(7-2,20-18-23-14-11-10-12-15-23)21(5)16-17-22(8-3)9-4/h6-7,20H,1-2,8-18H2,3-5H3/p+1
InChIKeyDNQDLRVTTKAUQY-UHFFFAOYSA-O
MW323.55 g/mol
LogP1.33
Rot. Bonds12

About 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium

2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium (PubChem CID 173199010) has the molecular formula C19H39N4+ and a molecular weight of 323.55 g/mol. Its IUPAC name is 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium.

Molecular Properties

Compound Name2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium
PubChem CID173199010
Molecular FormulaC19H39N4+
Molecular Weight323.55 g/mol
Exact Mass323.32
IUPAC Name2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium
SMILESC=CCC(C=C)(NCN1CCCCC1)[NH+](C)CCN(CC)CC
InChIInChI=1S/C19H38N4/c1-6-13-19(7-2,20-18-23-14-11-10-12-15-23)21(5)16-17-22(8-3)9-4/h6-7,20H,1-2,8-18H2,3-5H3/p+1
InChIKeyDNQDLRVTTKAUQY-UHFFFAOYSA-O
XLogP1.33
TPSA22.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium?
The IUPAC name of 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium (CID 173199010) is 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium.
What is the SMILES notation for 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium?
The canonical SMILES for 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium is C=CCC(C=C)(NCN1CCCCC1)[NH+](C)CCN(CC)CC.
What is the InChIKey of 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium?
The InChIKey is DNQDLRVTTKAUQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H38N4/c1-6-13-19(7-2,20-18-23-14-11-10-12-15-23)21(5)16-17-22(8-3)9-4/h6-7,20H,1-2,8-18H2,3-5H3/p+1.
What are the key properties of 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium?
2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium has a molecular weight of 323.55 g/mol, XLogP of 1.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl-methyl-[3-(piperidin-1-ylmethylamino)hexa-1,5-dien-3-yl]azanium is sourced from PubChem (CID 173199010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).