[3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium

C17H41N4O4+ — CID 59687872

IUPAC[3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium
SMILESCCCC(COC)ONCCN(CCN)CC(O)C[N+](C)(C)CCO
InChIInChI=1S/C17H41N4O4/c1-5-6-17(15-24-4)25-19-8-10-20(9-7-18)13-16(23)14-21(2,3)11-12-22/h16-17,19,22-23H,5-15,18H2,1-4H3/q+1
InChIKeyYXDDPDZBPREVBZ-UHFFFAOYSA-N
MW365.54 g/mol
LogP-0.99
Rot. Bonds17

About [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium

[3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium (PubChem CID 59687872) has the molecular formula C17H41N4O4+ and a molecular weight of 365.54 g/mol. Its IUPAC name is [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name[3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium
PubChem CID59687872
Molecular FormulaC17H41N4O4+
Molecular Weight365.54 g/mol
Exact Mass365.31
IUPAC Name[3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium
SMILESCCCC(COC)ONCCN(CCN)CC(O)C[N+](C)(C)CCO
InChIInChI=1S/C17H41N4O4/c1-5-6-17(15-24-4)25-19-8-10-20(9-7-18)13-16(23)14-21(2,3)11-12-22/h16-17,19,22-23H,5-15,18H2,1-4H3/q+1
InChIKeyYXDDPDZBPREVBZ-UHFFFAOYSA-N
XLogP-0.99
TPSA100.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine
CID 161080082
[3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium
CID 153490889
[3-[bis[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-dimethyl-propylazanium
CID 140877293
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
2,4-bis[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]-2,3,4-trimethylpentan-3-ol
CID 58083765
1-[bis(2-hydroxyethyl)amino]-3-nonan-4-yloxypropan-2-ol
CID 139806387
1-[2-aminoethyl-[2-[2-[2-[bis[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]ethylamino]ethylamino]ethyl]amino]-3-(2-ethylhexoxy)propan-2-ol
CID 88535985
1-[bis(2-methoxyethyl)amino]-3-butoxypropan-2-ol
CID 107263774
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717
(2S)-1-N,1-N-bis(2-aminoethyl)pentane-1,2-diamine
CID 129302821
1-[2-(dimethylamino)ethyl-propylamino]-3-methoxypropan-2-ol
CID 63929215
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium (CID 59687872) is [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium is CCCC(COC)ONCCN(CCN)CC(O)C[N+](C)(C)CCO.
What is the InChIKey of [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is YXDDPDZBPREVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H41N4O4/c1-5-6-17(15-24-4)25-19-8-10-20(9-7-18)13-16(23)14-21(2,3)11-12-22/h16-17,19,22-23H,5-15,18H2,1-4H3/q+1.
What are the key properties of [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium?
[3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 365.54 g/mol, XLogP of -0.99, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 59687872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).