4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide

C37H79BrN2O2 — CID 175858523

IUPAC4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCOCC(C[N+](C)(C)C(C)CCN)OCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C37H79N2O2.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-40-35-37(34-39(4,5)36(3)30-31-38)41-33-29-27-25-23-21-19-17-15-13-11-9-7-2;/h36-37H,6-35,38H2,1-5H3;1H/q+1;/p-1
InChIKeyBEUMGVQSKTXMSG-UHFFFAOYSA-M
MW663.96 g/mol
LogP7.61
Rot. Bonds34

About 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide

4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide (PubChem CID 175858523) has the molecular formula C37H79BrN2O2 and a molecular weight of 663.96 g/mol. Its IUPAC name is 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide.

Molecular Properties

Compound Name4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide
PubChem CID175858523
Molecular FormulaC37H79BrN2O2
Molecular Weight663.96 g/mol
Exact Mass662.53
IUPAC Name4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCOCC(C[N+](C)(C)C(C)CCN)OCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C37H79N2O2.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-40-35-37(34-39(4,5)36(3)30-31-38)41-33-29-27-25-23-21-19-17-15-13-11-9-7-2;/h36-37H,6-35,38H2,1-5H3;1H/q+1;/p-1
InChIKeyBEUMGVQSKTXMSG-UHFFFAOYSA-M
XLogP7.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.96
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 22501671
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
3-pentoxyhexadecan-1-amine
CID 153320725
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905

Frequently Asked Questions

What is the IUPAC name of 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide?
The IUPAC name of 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide (CID 175858523) is 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide.
What is the SMILES notation for 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide?
The canonical SMILES for 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide is CCCCCCCCCCCCCCOCC(C[N+](C)(C)C(C)CCN)OCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide?
The InChIKey is BEUMGVQSKTXMSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H79N2O2.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-40-35-37(34-39(4,5)36(3)30-31-38)41-33-29-27-25-23-21-19-17-15-13-11-9-7-2;/h36-37H,6-35,38H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide?
4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide has a molecular weight of 663.96 g/mol, XLogP of 7.61, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutan-2-yl-[2,3-di(tetradecoxy)propyl]-dimethylazanium bromide is sourced from PubChem (CID 175858523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).