(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate

C25H47AsO — CID 173347263

IUPAC(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate
SMILESCCCCCCCCC(Cc1ccccc1)C([AsH2])(CCCC)CCCC.O
InChIInChI=1S/C25H45As.H2O/c1-4-7-10-11-12-16-19-24(22-23-17-14-13-15-18-23)25(26,20-8-5-2)21-9-6-3;/h13-15,17-18,24H,4-12,16,19-22,26H2,1-3H3;1H2
InChIKeyMKOKOXUHGRIOMO-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.94
Rot. Bonds16

About (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate

(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate (PubChem CID 173347263) has the molecular formula C25H47AsO and a molecular weight of 438.57 g/mol. Its IUPAC name is (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate.

Molecular Properties

Compound Name(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate
PubChem CID173347263
Molecular FormulaC25H47AsO
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Name(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate
SMILESCCCCCCCCC(Cc1ccccc1)C([AsH2])(CCCC)CCCC.O
InChIInChI=1S/C25H45As.H2O/c1-4-7-10-11-12-16-19-24(22-23-17-14-13-15-18-23)25(26,20-8-5-2)21-9-6-3;/h13-15,17-18,24H,4-12,16,19-22,26H2,1-3H3;1H2
InChIKeyMKOKOXUHGRIOMO-UHFFFAOYSA-N
XLogP6.94
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(6-benzyl-5-butyltetradecan-5-yl)arsane
CID 173347264
3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride
CID 173297757
2-(2-chloropropan-2-yl)tridecylbenzene
CID 175479853
3-benzyl-2-methyltridecan-2-amine
CID 11153328
(3-benzyl-2-methyldecan-2-yl)phosphane;hydroiodide
CID 173157860
2-(1,1-dimethoxyethyl)decylbenzene
CID 151688969
azanium;4-benzyl-3-ethylhexadecan-3-ol;chloride
CID 159602432
(2,3-dibenzyl-1-phenyldecan-2-yl)phosphane;hydrobromide
CID 173157523
2,3-dibenzyl-1-phenylnonan-2-amine;hydrochloride
CID 173158521
2-benzyltetradecylbenzene
CID 22920205
2-(1,1,1-trichloro-2-methoxypentan-2-yl)nonylbenzene
CID 152703640
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate?
The IUPAC name of (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate (CID 173347263) is (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate.
What is the SMILES notation for (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate?
The canonical SMILES for (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate is CCCCCCCCC(Cc1ccccc1)C([AsH2])(CCCC)CCCC.O.
What is the InChIKey of (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate?
The InChIKey is MKOKOXUHGRIOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45As.H2O/c1-4-7-10-11-12-16-19-24(22-23-17-14-13-15-18-23)25(26,20-8-5-2)21-9-6-3;/h13-15,17-18,24H,4-12,16,19-22,26H2,1-3H3;1H2.
What are the key properties of (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate?
(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate has a molecular weight of 438.57 g/mol, XLogP of 6.94, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate is sourced from PubChem (CID 173347263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).