butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen

C25H35N3O2S — CID 142565649

IUPACbutyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen
SMILESCCCCOC(=O)NCCCCCCCCSc1cc2cccnc2c2ncccc12.[H][H]
InChIInChI=1S/C25H33N3O2S.H2/c1-2-3-17-30-25(29)28-14-8-6-4-5-7-9-18-31-22-19-20-12-10-15-26-23(20)24-21(22)13-11-16-27-24;/h10-13,15-16,19H,2-9,14,17-18H2,1H3,(H,28,29);1H
InChIKeyKFCNJHYGFXSQJI-UHFFFAOYSA-N
MW441.64 g/mol
LogP6.99
Rot. Bonds13

About butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen

butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen (PubChem CID 142565649) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Namebutyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen
PubChem CID142565649
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Namebutyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen
SMILESCCCCOC(=O)NCCCCCCCCSc1cc2cccnc2c2ncccc12.[H][H]
InChIInChI=1S/C25H33N3O2S.H2/c1-2-3-17-30-25(29)28-14-8-6-4-5-7-9-18-31-22-19-20-12-10-15-26-23(20)24-21(22)13-11-16-27-24;/h10-13,15-16,19H,2-9,14,17-18H2,1H3,(H,28,29);1H
InChIKeyKFCNJHYGFXSQJI-UHFFFAOYSA-N
XLogP6.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate
CID 155602685
8-(1,10-phenanthrolin-5-yloxy)octyl N-(3-trimethoxysilylpropyl)carbamate
CID 155602694
1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea
CID 155602705
5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline
CID 11981557
N-(5-amino-6-dodecylsulfanylquinolin-8-yl)acetamide
CID 51062489
butyl N-(2-naphthalen-1-yloxyethyl)carbamate
CID 19174706
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
quinolin-6-yl N-hexylcarbamate
CID 11587138
butyl N-(5-phenylpentyl)carbamate
CID 69404409
butyl N-[2-(naphthalene-1-carbonylamino)ethyl]carbamate
CID 108573171
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925

Frequently Asked Questions

What is the IUPAC name of butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen?
The IUPAC name of butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen (CID 142565649) is butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen.
What is the SMILES notation for butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen?
The canonical SMILES for butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen is CCCCOC(=O)NCCCCCCCCSc1cc2cccnc2c2ncccc12.[H][H].
What is the InChIKey of butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen?
The InChIKey is KFCNJHYGFXSQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S.H2/c1-2-3-17-30-25(29)28-14-8-6-4-5-7-9-18-31-22-19-20-12-10-15-26-23(20)24-21(22)13-11-16-27-24;/h10-13,15-16,19H,2-9,14,17-18H2,1H3,(H,28,29);1H.
What are the key properties of butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen?
butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen has a molecular weight of 441.64 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen is sourced from PubChem (CID 142565649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).