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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Related Compounds

1-[1-[(1S)-1-[bis(prop-2-enyl)amino]prop-2-enyl]-3-[1-[bis(prop-2-enyl)amino]prop-2-enyl]-1,3,5-triazinan-2-yl]-N,N-bis(prop-2-enyl)prop-2-en-1-amine
CID 66614650
1-[1-[1-(dimethylamino)prop-2-enyl]piperazin-2-yl]-N,N-dimethylprop-2-en-1-amine
CID 66668702
(E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine
CID 66779344
1-[1-(1-Aminoprop-2-enyl)piperazin-2-yl]prop-2-en-1-amine
CID 67282445
1-(2-Prop-2-enylpiperazin-1-yl)prop-2-en-1-amine
CID 67839102
1,2-Bis(prop-2-enyl)piperazin-2-amine
CID 67839104
4-N'-[4-[3-(4-amino-5-methylideneocta-1,7-dien-4-yl)-1,3,5-triazinan-1-yl]-5-methylideneocta-1,7-dien-4-yl]-5-methylideneocta-1,7-diene-4,4-diamine
CID 67865178
9-N,10-N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine-9,10-diamine
CID 68720294
N,N-dibutyl-1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepin-10-amine
CID 69252543
1-[1,2-bis[1-[bis(prop-2-enyl)amino]prop-2-enyl]-1,3,5-triazinan-2-yl]-N,N-bis(prop-2-enyl)prop-2-en-1-amine
CID 69721234
1-(2-Prop-2-enylpiperazin-1-yl)ethanamine
CID 70420184
Potassium;ethane;2-[[5-methyl-2-(5-methylhex-1-en-3-ylamino)hex-1-en-3-yl]amino]pent-1-en-3-yl-(1-piperidin-1-ylethenyl)azanide
CID 141833278

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).