ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine

C35H80Cl2N6O5+2 — CID 161080082

IUPACethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine
SMILESCCCC(CC)ONCCN(CCC)CC(O)C[N+](C)(C)CO.CCCCCC(=O)NCCN(CCC)CC(O)C[N+](C)(C)CC.ClCl
InChIInChI=1S/C18H39N3O2.C17H40N3O3.Cl2/c1-6-9-10-11-18(23)19-12-14-20(13-7-2)15-17(22)16-21(4,5)8-3;1-6-9-17(8-3)23-18-10-12-19(11-7-2)13-16(22)14-20(4,5)15-21;1-2/h17,22H,6-16H2,1-5H3;16-18,21-22H,6-15H2,1-5H3;/q;+1;/p+1
InChIKeyQKOABRQGSNERAE-UHFFFAOYSA-O
MW735.97 g/mol
LogP4.42
Rot. Bonds29

About ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine

ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine (PubChem CID 161080082) has the molecular formula C35H80Cl2N6O5+2 and a molecular weight of 735.97 g/mol. Its IUPAC name is ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine.

Molecular Properties

Compound Nameethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine
PubChem CID161080082
Molecular FormulaC35H80Cl2N6O5+2
Molecular Weight735.97 g/mol
Exact Mass734.56
IUPAC Nameethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine
SMILESCCCC(CC)ONCCN(CCC)CC(O)C[N+](C)(C)CO.CCCCCC(=O)NCCN(CCC)CC(O)C[N+](C)(C)CC.ClCl
InChIInChI=1S/C18H39N3O2.C17H40N3O3.Cl2/c1-6-9-10-11-18(23)19-12-14-20(13-7-2)15-17(22)16-21(4,5)8-3;1-6-9-17(8-3)23-18-10-12-19(11-7-2)13-16(22)14-20(4,5)15-21;1-2/h17,22H,6-16H2,1-5H3;16-18,21-22H,6-15H2,1-5H3;/q;+1;/p+1
InChIKeyQKOABRQGSNERAE-UHFFFAOYSA-O
XLogP4.42
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.97
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2,3-dihydroxypropyl(2-hydroxyethyl)amino]ethyl]tetradecanamide
CID 155083884
N-[2-(dipropylamino)ethyl]hexadecanamide
CID 19068804
[3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium
CID 59687872
N-[3-[3-decoxypropyl(2,3-dihydroxypropyl)amino]propyl]octadecanamide
CID 155083895
(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid
CID 98048676
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonate
CID 23668643
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate
CID 53432490
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-[2-[2-(butanoylamino)ethyl-propylamino]ethyl]pentanamide
CID 156706251

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine?
The IUPAC name of ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine (CID 161080082) is ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine.
What is the SMILES notation for ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine?
The canonical SMILES for ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine is CCCC(CC)ONCCN(CCC)CC(O)C[N+](C)(C)CO.CCCCCC(=O)NCCN(CCC)CC(O)C[N+](C)(C)CC.ClCl.
What is the InChIKey of ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine?
The InChIKey is QKOABRQGSNERAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H39N3O2.C17H40N3O3.Cl2/c1-6-9-10-11-18(23)19-12-14-20(13-7-2)15-17(22)16-21(4,5)8-3;1-6-9-17(8-3)23-18-10-12-19(11-7-2)13-16(22)14-20(4,5)15-21;1-2/h17,22H,6-16H2,1-5H3;16-18,21-22H,6-15H2,1-5H3;/q;+1;/p+1.
What are the key properties of ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine?
ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine has a molecular weight of 735.97 g/mol, XLogP of 4.42, 29 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine is sourced from PubChem (CID 161080082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).