1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide

C35H74BrNO3 — CID 141165960

IUPAC1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide
SMILESCCCCCCCCCCCCCCOC(CC)([NH2+]C(O)C(C)C)OCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C35H73NO3.BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-38-35(8-3,36-34(37)33(4)5)39-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h33-34,36-37H,6-32H2,1-5H3;1H
InChIKeyXTYCDLMQVINDKQ-UHFFFAOYSA-N
MW636.89 g/mol
LogP7.03
Rot. Bonds32

About 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide

1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide (PubChem CID 141165960) has the molecular formula C35H74BrNO3 and a molecular weight of 636.89 g/mol. Its IUPAC name is 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide.

Molecular Properties

Compound Name1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide
PubChem CID141165960
Molecular FormulaC35H74BrNO3
Molecular Weight636.89 g/mol
Exact Mass635.49
IUPAC Name1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide
SMILESCCCCCCCCCCCCCCOC(CC)([NH2+]C(O)C(C)C)OCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C35H73NO3.BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-38-35(8-3,36-34(37)33(4)5)39-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h33-34,36-37H,6-32H2,1-5H3;1H
InChIKeyXTYCDLMQVINDKQ-UHFFFAOYSA-N
XLogP7.03
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.89
LogP ≤ 57.03
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-decoxy-2-methylbutan-1-ol
CID 152517276
1-(2,3-dimethylbutan-2-yloxy)decane
CID 172756117
1-(2-hexadecoxypropan-2-ylamino)propan-1-ol
CID 87259016
2-decoxy-2-ethylbutanoic acid
CID 138578040
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
1-heptacontoxyethanol
CID 169098461
1,1-di(undecoxy)propane-1,2,3-triol
CID 139663662
1,1-didodecoxypropane-1,2,3-triol
CID 139979084
octane;propan-2-ol
CID 160746796
azane;2-dodecoxypropan-2-ol
CID 87960511
3-octoxy-3-octylundecane-1,2-diol
CID 175293124
3-butoxy-3-methylpentan-2-ol
CID 175045885

Frequently Asked Questions

What is the IUPAC name of 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide?
The IUPAC name of 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide (CID 141165960) is 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide.
What is the SMILES notation for 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide?
The canonical SMILES for 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide is CCCCCCCCCCCCCCOC(CC)([NH2+]C(O)C(C)C)OCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide?
The InChIKey is XTYCDLMQVINDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73NO3.BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-38-35(8-3,36-34(37)33(4)5)39-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h33-34,36-37H,6-32H2,1-5H3;1H.
What are the key properties of 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide?
1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide has a molecular weight of 636.89 g/mol, XLogP of 7.03, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(tetradecoxy)propyl-(1-hydroxy-2-methylpropyl)azanium bromide is sourced from PubChem (CID 141165960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).