1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate

C29H49NO9S — CID 58886810

IUPAC1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate
SMILESCCCCSCCCCCOc1ccc(NC(=O)OCC2COCCOCCOCCOCCOCCO2)cc1
InChIInChI=1S/C29H49NO9S/c1-2-3-22-40-23-6-4-5-11-37-27-9-7-26(8-10-27)30-29(31)39-25-28-24-36-19-18-34-15-14-32-12-13-33-16-17-35-20-21-38-28/h7-10,28H,2-6,11-25H2,1H3,(H,30,31)
InChIKeyGBNPGDQOOCNEQP-UHFFFAOYSA-N
MW587.78 g/mol
LogP4.80
Rot. Bonds13

About 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate (PubChem CID 58886810) has the molecular formula C29H49NO9S and a molecular weight of 587.78 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate
PubChem CID58886810
Molecular FormulaC29H49NO9S
Molecular Weight587.78 g/mol
Exact Mass587.31
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate
SMILESCCCCSCCCCCOc1ccc(NC(=O)OCC2COCCOCCOCCOCCOCCO2)cc1
InChIInChI=1S/C29H49NO9S/c1-2-3-22-40-23-6-4-5-11-37-27-9-7-26(8-10-27)30-29(31)39-25-28-24-36-19-18-34-15-14-32-12-13-33-16-17-35-20-21-38-28/h7-10,28H,2-6,11-25H2,1H3,(H,30,31)
InChIKeyGBNPGDQOOCNEQP-UHFFFAOYSA-N
XLogP4.80
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.78
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
CID 3087060
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
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ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
2-[(4-butoxyphenyl)carbamoyloxy]ethyl-triethylazanium chloride
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(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate
CID 4525207
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CID 54821326
(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
CID 164608718
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
N-(4-decoxyphenyl)butanamide
CID 143303175

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate (CID 58886810) is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate is CCCCSCCCCCOc1ccc(NC(=O)OCC2COCCOCCOCCOCCOCCO2)cc1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate?
The InChIKey is GBNPGDQOOCNEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO9S/c1-2-3-22-40-23-6-4-5-11-37-27-9-7-26(8-10-27)30-29(31)39-25-28-24-36-19-18-34-15-14-32-12-13-33-16-17-35-20-21-38-28/h7-10,28H,2-6,11-25H2,1H3,(H,30,31).
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate?
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate has a molecular weight of 587.78 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-butylsulfanylpentoxy)phenyl]carbamate is sourced from PubChem (CID 58886810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).