hydroxyazanium;4-phenylbutoxyazanium;dichloride

C10H20Cl2N2O2 — CID 22075348

IUPAChydroxyazanium;4-phenylbutoxyazanium;dichloride
SMILES[Cl-].[Cl-].[NH3+]O.[NH3+]OCCCCc1ccccc1
InChIInChI=1S/C10H16NO.2ClH.H4NO/c11-12-9-5-4-8-10-6-2-1-3-7-10;;;1-2/h1-3,6-7H,4-5,8-9H2,11H3;2*1H;2H,1H3/q+1;;;+1/p-2
InChIKeyPJEOSEVQOKKTOX-UHFFFAOYSA-L
MW271.19 g/mol
LogP-6.19
Rot. Bonds5

About hydroxyazanium;4-phenylbutoxyazanium;dichloride

hydroxyazanium;4-phenylbutoxyazanium;dichloride (PubChem CID 22075348) has the molecular formula C10H20Cl2N2O2 and a molecular weight of 271.19 g/mol. Its IUPAC name is hydroxyazanium;4-phenylbutoxyazanium;dichloride.

Molecular Properties

Compound Namehydroxyazanium;4-phenylbutoxyazanium;dichloride
PubChem CID22075348
Molecular FormulaC10H20Cl2N2O2
Molecular Weight271.19 g/mol
Exact Mass270.09
IUPAC Namehydroxyazanium;4-phenylbutoxyazanium;dichloride
SMILES[Cl-].[Cl-].[NH3+]O.[NH3+]OCCCCc1ccccc1
InChIInChI=1S/C10H16NO.2ClH.H4NO/c11-12-9-5-4-8-10-6-2-1-3-7-10;;;1-2/h1-3,6-7H,4-5,8-9H2,11H3;2*1H;2H,1H3/q+1;;;+1/p-2
InChIKeyPJEOSEVQOKKTOX-UHFFFAOYSA-L
XLogP-6.19
TPSA84.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 5-6.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hafnium;4-phenylbutylbenzene
CID 175889972
4-phenylbutyl hypochlorite
CID 165357420
4-phenylbutylbenzene
CID 141301927
8-(8-phenyloctoxy)octylbenzene
CID 56628536
methane;4-phenylbutylbenzene
CID 173386802
7-methoxyheptylbenzene
CID 54276867
2-(4-phenylbutoxy)acetic acid
CID 24769508
8-phenyloctyl carbamate
CID 67180735
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
2,6-bis(5-phenylpentoxy)phenol
CID 57224356
12-phenyldodecyl dihydrogen phosphate
CID 70388670
4-[(2-methylpropan-2-yl)oxy]butylbenzene
CID 14937175

Frequently Asked Questions

What is the IUPAC name of hydroxyazanium;4-phenylbutoxyazanium;dichloride?
The IUPAC name of hydroxyazanium;4-phenylbutoxyazanium;dichloride (CID 22075348) is hydroxyazanium;4-phenylbutoxyazanium;dichloride.
What is the SMILES notation for hydroxyazanium;4-phenylbutoxyazanium;dichloride?
The canonical SMILES for hydroxyazanium;4-phenylbutoxyazanium;dichloride is [Cl-].[Cl-].[NH3+]O.[NH3+]OCCCCc1ccccc1.
What is the InChIKey of hydroxyazanium;4-phenylbutoxyazanium;dichloride?
The InChIKey is PJEOSEVQOKKTOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16NO.2ClH.H4NO/c11-12-9-5-4-8-10-6-2-1-3-7-10;;;1-2/h1-3,6-7H,4-5,8-9H2,11H3;2*1H;2H,1H3/q+1;;;+1/p-2.
What are the key properties of hydroxyazanium;4-phenylbutoxyazanium;dichloride?
hydroxyazanium;4-phenylbutoxyazanium;dichloride has a molecular weight of 271.19 g/mol, XLogP of -6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxyazanium;4-phenylbutoxyazanium;dichloride is sourced from PubChem (CID 22075348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).