1,3-bis(3,4,5-trihexadecoxyphenyl)urea

C109H204N2O7 — CID 86039677

IUPAC1,3-bis(3,4,5-trihexadecoxyphenyl)urea
SMILESCCCCCCCCCCCCCCCCOc1cc(NC(=O)Nc2cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C109H204N2O7/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-113-103-97-101(98-104(114-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)117-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)110-109(112)111-102-99-105(115-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)108(118-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)106(100-102)116-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h97-100H,7-96H2,1-6H3,(H2,110,111,112)
InChIKeySQZNBDAARNMEMH-UHFFFAOYSA-N
MW1654.84 g/mol
LogP38.49
Rot. Bonds98

About 1,3-bis(3,4,5-trihexadecoxyphenyl)urea

1,3-bis(3,4,5-trihexadecoxyphenyl)urea (PubChem CID 86039677) has the molecular formula C109H204N2O7 and a molecular weight of 1654.84 g/mol. Its IUPAC name is 1,3-bis(3,4,5-trihexadecoxyphenyl)urea.

Molecular Properties

Compound Name1,3-bis(3,4,5-trihexadecoxyphenyl)urea
PubChem CID86039677
Molecular FormulaC109H204N2O7
Molecular Weight1654.84 g/mol
Exact Mass1653.57
IUPAC Name1,3-bis(3,4,5-trihexadecoxyphenyl)urea
SMILESCCCCCCCCCCCCCCCCOc1cc(NC(=O)Nc2cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C109H204N2O7/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-113-103-97-101(98-104(114-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)117-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)110-109(112)111-102-99-105(115-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)108(118-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)106(100-102)116-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h97-100H,7-96H2,1-6H3,(H2,110,111,112)
InChIKeySQZNBDAARNMEMH-UHFFFAOYSA-N
XLogP38.49
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds98
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001654.84
LogP ≤ 538.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
CID 102382007
1,3-bis[3,4,5-tris(9-bromononoxy)phenyl]urea
CID 102343460
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide
CID 132557989
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
CID 59397677
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide
CID 101481437
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
(3,4,5-trihexoxyphenyl)phosphonic acid
CID 177459721

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,4,5-trihexadecoxyphenyl)urea?
The IUPAC name of 1,3-bis(3,4,5-trihexadecoxyphenyl)urea (CID 86039677) is 1,3-bis(3,4,5-trihexadecoxyphenyl)urea.
What is the SMILES notation for 1,3-bis(3,4,5-trihexadecoxyphenyl)urea?
The canonical SMILES for 1,3-bis(3,4,5-trihexadecoxyphenyl)urea is CCCCCCCCCCCCCCCCOc1cc(NC(=O)Nc2cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-bis(3,4,5-trihexadecoxyphenyl)urea?
The InChIKey is SQZNBDAARNMEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H204N2O7/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-113-103-97-101(98-104(114-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)117-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)110-109(112)111-102-99-105(115-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)108(118-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)106(100-102)116-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h97-100H,7-96H2,1-6H3,(H2,110,111,112).
What are the key properties of 1,3-bis(3,4,5-trihexadecoxyphenyl)urea?
1,3-bis(3,4,5-trihexadecoxyphenyl)urea has a molecular weight of 1654.84 g/mol, XLogP of 38.49, 98 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,4,5-trihexadecoxyphenyl)urea is sourced from PubChem (CID 86039677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).