2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride

C26H62Cl2N2O5 — CID 158316231

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride
SMILESCCCCCCCCCCCCN(C)C.Cl.Cl.OCCCCCCO.OCCN(CCO)CCO
InChIInChI=1S/C14H31N.C6H15NO3.C6H14O2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;8-4-1-7(2-5-9)3-6-10;7-5-3-1-2-4-6-8;;/h4-14H2,1-3H3;8-10H,1-6H2;7-8H,1-6H2;2*1H
InChIKeyQAPPSKCHLLPWMB-UHFFFAOYSA-N
MW553.70 g/mol
LogP4.11
Rot. Bonds22

About 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride

2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride (PubChem CID 158316231) has the molecular formula C26H62Cl2N2O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride
PubChem CID158316231
Molecular FormulaC26H62Cl2N2O5
Molecular Weight553.70 g/mol
Exact Mass552.40
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride
SMILESCCCCCCCCCCCCN(C)C.Cl.Cl.OCCCCCCO.OCCN(CCO)CCO
InChIInChI=1S/C14H31N.C6H15NO3.C6H14O2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;8-4-1-7(2-5-9)3-6-10;7-5-3-1-2-4-6-8;;/h4-14H2,1-3H3;8-10H,1-6H2;7-8H,1-6H2;2*1H
InChIKeyQAPPSKCHLLPWMB-UHFFFAOYSA-N
XLogP4.11
TPSA107.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(didodecylamino)butan-1-ol;2-(didodecylamino)ethanol;3-(didodecylamino)propan-1-ol;2-[di(nonyl)amino]ethanol
CID 158988297
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
13-[13-hydroxytridecyl(undecyl)amino]tridecan-1-ol
CID 102118007
6-[hexadecyl(6-hydroxyhexyl)amino]hexan-1-ol
CID 154641692
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
N,N-didodecyldodecan-1-amine;hexan-1-ol
CID 90010873
11-[dodecyl(11-hydroxyundecyl)amino]undecan-1-ol
CID 102118011
13-[13-hydroxytridecyl(tetradecyl)amino]tridecan-1-ol
CID 102118025
10-[hexyl(10-hydroxydecyl)amino]decan-1-ol
CID 102117974
12-[12-hydroxydodecyl(octyl)amino]dodecan-1-ol
CID 102117988

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride (CID 158316231) is 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride is CCCCCCCCCCCCN(C)C.Cl.Cl.OCCCCCCO.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride?
The InChIKey is QAPPSKCHLLPWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C6H15NO3.C6H14O2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;8-4-1-7(2-5-9)3-6-10;7-5-3-1-2-4-6-8;;/h4-14H2,1-3H3;8-10H,1-6H2;7-8H,1-6H2;2*1H.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride?
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride has a molecular weight of 553.70 g/mol, XLogP of 4.11, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyldodecan-1-amine;hexane-1,6-diol;dihydrochloride is sourced from PubChem (CID 158316231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).