2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium

C35H74NO3+ — CID 168895728

IUPAC2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium
SMILESCCCCCCCCCCCCCCOC(CCC)(C[N+](C)(C)O)OCCCCCCCCCCCCCC
InChIInChI=1S/C35H74NO3/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-38-35(31-8-3,34-36(4,5)37)39-33-30-28-26-24-22-20-18-16-14-12-10-7-2/h37H,6-34H2,1-5H3/q+1
InChIKeyNCMIOUWMLKCXQP-UHFFFAOYSA-N
MW556.98 g/mol
LogP11.38
Rot. Bonds32

About 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium

2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium (PubChem CID 168895728) has the molecular formula C35H74NO3+ and a molecular weight of 556.98 g/mol. Its IUPAC name is 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium.

Molecular Properties

Compound Name2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium
PubChem CID168895728
Molecular FormulaC35H74NO3+
Molecular Weight556.98 g/mol
Exact Mass556.57
IUPAC Name2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium
SMILESCCCCCCCCCCCCCCOC(CCC)(C[N+](C)(C)O)OCCCCCCCCCCCCCC
InChIInChI=1S/C35H74NO3/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-38-35(31-8-3,34-36(4,5)37)39-33-30-28-26-24-22-20-18-16-14-12-10-7-2/h37H,6-34H2,1-5H3/q+1
InChIKeyNCMIOUWMLKCXQP-UHFFFAOYSA-N
XLogP11.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4,4-dipentoxytridecane
CID 150402661
10,10-dipropoxyicosane
CID 150666261
6,6-dipropoxydodecane
CID 89440027
5-methoxy-5-pentoxytetradecane
CID 161410500
1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane
CID 150886508
7-[10-(7-heptoxyheptoxy)decoxy]-7-[7-[10-(7-heptoxyheptoxy)decoxy]tridecan-7-yloxy]tridecane
CID 175370963
10-decoxy-10-nonylnonadecane
CID 150430521
5,5-dibutoxynonane
CID 89440038
9-heptoxy-9-methylhenicosane
CID 91127088
2-dodecoxy-2-methyltetradecane
CID 158074564
azane;2-dodecoxypropan-2-ol
CID 87960511
3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane
CID 166067358

Frequently Asked Questions

What is the IUPAC name of 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium?
The IUPAC name of 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium (CID 168895728) is 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium.
What is the SMILES notation for 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium?
The canonical SMILES for 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium is CCCCCCCCCCCCCCOC(CCC)(C[N+](C)(C)O)OCCCCCCCCCCCCCC.
What is the InChIKey of 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium?
The InChIKey is NCMIOUWMLKCXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74NO3/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-38-35(31-8-3,34-36(4,5)37)39-33-30-28-26-24-22-20-18-16-14-12-10-7-2/h37H,6-34H2,1-5H3/q+1.
What are the key properties of 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium?
2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium has a molecular weight of 556.98 g/mol, XLogP of 11.38, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium is sourced from PubChem (CID 168895728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).