benzyl-dodecyl-bis(2-hydroxyethyl)azanium

C23H42NO2+ — CID 29564

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IUPACbenzyl-dodecyl-bis(2-hydroxyethyl)azanium
SMILESCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1
InChIInChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1
InChIKeyBTAFSOGRDASALR-UHFFFAOYSA-N
MW364.59 g/mol
LogP4.91
Rot. Bonds17

About benzyl-dodecyl-bis(2-hydroxyethyl)azanium

benzyl-dodecyl-bis(2-hydroxyethyl)azanium (PubChem CID 29564) has the molecular formula C23H42NO2+ and a molecular weight of 364.59 g/mol. Its IUPAC name is benzyl-dodecyl-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namebenzyl-dodecyl-bis(2-hydroxyethyl)azanium
PubChem CID29564
Molecular FormulaC23H42NO2+
Molecular Weight364.59 g/mol
Exact Mass364.32
IUPAC Namebenzyl-dodecyl-bis(2-hydroxyethyl)azanium
SMILESCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1
InChIInChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1
InChIKeyBTAFSOGRDASALR-UHFFFAOYSA-N
XLogP4.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Benzalkonium Chloride
CID 3014024
Benzododecinium Chloride
CID 8753
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzyldimethylstearylammonium chloride
CID 31204
Benzyldimethyltetradecylammonium chloride
CID 8755
Benzododecinium Bromide
CID 23705
Benzoxonium Chloride
CID 29563
Benzylethanolamine
CID 4348
Benzyltrimethylammonium methoxide
CID 8504
C8-18-Alkydimethylbenzyl ammonium chlorides
CID 13762
13-(Phenylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 130398
Benzalkonium
CID 2330

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-bis(2-hydroxyethyl)azanium?
The IUPAC name of benzyl-dodecyl-bis(2-hydroxyethyl)azanium (CID 29564) is benzyl-dodecyl-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for benzyl-dodecyl-bis(2-hydroxyethyl)azanium?
The canonical SMILES for benzyl-dodecyl-bis(2-hydroxyethyl)azanium is CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1.
What is the InChIKey of benzyl-dodecyl-bis(2-hydroxyethyl)azanium?
The InChIKey is BTAFSOGRDASALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1.
What are the key properties of benzyl-dodecyl-bis(2-hydroxyethyl)azanium?
benzyl-dodecyl-bis(2-hydroxyethyl)azanium has a molecular weight of 364.59 g/mol, XLogP of 4.91, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 29564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).