azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride

C16H38ClNO2 — CID 174893450

IUPACazane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride
SMILESCCCCCOCC(OCCCCC)C(C)(C)C.Cl.N
InChIInChI=1S/C16H34O2.ClH.H3N/c1-6-8-10-12-17-14-15(16(3,4)5)18-13-11-9-7-2;;/h15H,6-14H2,1-5H3;1H;1H3
InChIKeyYXRRFRLGRWBWPN-UHFFFAOYSA-N
MW311.94 g/mol
LogP5.40
Rot. Bonds11

About azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride

azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride (PubChem CID 174893450) has the molecular formula C16H38ClNO2 and a molecular weight of 311.94 g/mol. Its IUPAC name is azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride.

Molecular Properties

Compound Nameazane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride
PubChem CID174893450
Molecular FormulaC16H38ClNO2
Molecular Weight311.94 g/mol
Exact Mass311.26
IUPAC Nameazane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride
SMILESCCCCCOCC(OCCCCC)C(C)(C)C.Cl.N
InChIInChI=1S/C16H34O2.ClH.H3N/c1-6-8-10-12-17-14-15(16(3,4)5)18-13-11-9-7-2;;/h15H,6-14H2,1-5H3;1H;1H3
InChIKeyYXRRFRLGRWBWPN-UHFFFAOYSA-N
XLogP5.40
TPSA53.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.94
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide
CID 87894287
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1-[2,3-di(octacosoxy)propoxy]octacosane
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1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
1-(2-hexoxypropoxy)hexane
CID 71353992
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane
CID 146488162
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399

Frequently Asked Questions

What is the IUPAC name of azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride?
The IUPAC name of azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride (CID 174893450) is azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride.
What is the SMILES notation for azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride?
The canonical SMILES for azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride is CCCCCOCC(OCCCCC)C(C)(C)C.Cl.N.
What is the InChIKey of azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride?
The InChIKey is YXRRFRLGRWBWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2.ClH.H3N/c1-6-8-10-12-17-14-15(16(3,4)5)18-13-11-9-7-2;;/h15H,6-14H2,1-5H3;1H;1H3.
What are the key properties of azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride?
azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride has a molecular weight of 311.94 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,3-dimethyl-1,2-dipentoxybutane;hydrochloride is sourced from PubChem (CID 174893450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).