1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea

C84H142N12O8 — CID 101377765

IUPAC1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea
SMILESCCCCCCCCCCCCNC(=O)NCCCOc1c2nc(c(OCCCNC(=O)NCCCCCCCCCCCC)c3ccc([nH]3)c(OCCCNC(=O)NCCCCCCCCCCCC)c3ccc([nH]3)c(OCCCNC(=O)NCCCCCCCCCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C84H142N12O8/c1-5-9-13-17-21-25-29-33-37-41-57-85-81(97)89-61-45-65-101-77-69-49-51-71(93-69)78(102-66-46-62-90-82(98)86-58-42-38-34-30-26-22-18-14-10-6-2)73-53-55-75(95-73)80(104-68-48-64-92-84(100)88-60-44-40-36-32-28-24-20-16-12-8-4)76-56-54-74(96-76)79(72-52-50-70(77)94-72)103-67-47-63-91-83(99)87-59-43-39-35-31-27-23-19-15-11-7-3/h49-56,93-94H,5-48,57-68H2,1-4H3,(H2,85,89,97)(H2,86,90,98)(H2,87,91,99)(H2,88,92,100)/b77-69+,77-70+,78-71+,78-73+,79-72+,79-74+,80-75+,80-76+
InChIKeyRJTNVUNWLJUMAB-HQKINGCXSA-N
MW1448.14 g/mol
LogP20.61
Rot. Bonds64

About 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea

1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea (PubChem CID 101377765) has the molecular formula C84H142N12O8 and a molecular weight of 1448.14 g/mol. Its IUPAC name is 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea.

Molecular Properties

Compound Name1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea
PubChem CID101377765
Molecular FormulaC84H142N12O8
Molecular Weight1448.14 g/mol
Exact Mass1447.11
IUPAC Name1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea
SMILESCCCCCCCCCCCCNC(=O)NCCCOc1c2nc(c(OCCCNC(=O)NCCCCCCCCCCCC)c3ccc([nH]3)c(OCCCNC(=O)NCCCCCCCCCCCC)c3ccc([nH]3)c(OCCCNC(=O)NCCCCCCCCCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C84H142N12O8/c1-5-9-13-17-21-25-29-33-37-41-57-85-81(97)89-61-45-65-101-77-69-49-51-71(93-69)78(102-66-46-62-90-82(98)86-58-42-38-34-30-26-22-18-14-10-6-2)73-53-55-75(95-73)80(104-68-48-64-92-84(100)88-60-44-40-36-32-28-24-20-16-12-8-4)76-56-54-74(96-76)79(72-52-50-70(77)94-72)103-67-47-63-91-83(99)87-59-43-39-35-31-27-23-19-15-11-7-3/h49-56,93-94H,5-48,57-68H2,1-4H3,(H2,85,89,97)(H2,86,90,98)(H2,87,91,99)(H2,88,92,100)/b77-69+,77-70+,78-71+,78-73+,79-72+,79-74+,80-75+,80-76+
InChIKeyRJTNVUNWLJUMAB-HQKINGCXSA-N
XLogP20.61
TPSA258.80 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds64
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.14
LogP ≤ 520.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea with MolForge

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Related Compounds

(2R)-N-octadecyl-2-[[10-[2-(octadecylamino)-2-oxoethoxy]-15,20-bis[[(2R)-1-(octadecylamino)-1-oxopropan-2-yl]oxy]-21,22-dihydroporphyrin-5-yl]oxy]propanamide
CID 177479169
1-butyl-3-octylurea
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1-propyl-3-tridecylurea
CID 10934987
10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin
CID 132535798
1-[2-(2-fluorophenoxy)ethyl]-3-pentylurea
CID 112970219
5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745176
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
1-butyl-3-(2-quinolin-8-yloxyethyl)urea
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CID 139817703
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CID 18183789
1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
CID 112973846
1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
CID 91118207

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea?
The IUPAC name of 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea (CID 101377765) is 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea.
What is the SMILES notation for 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea?
The canonical SMILES for 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea is CCCCCCCCCCCCNC(=O)NCCCOc1c2nc(c(OCCCNC(=O)NCCCCCCCCCCCC)c3ccc([nH]3)c(OCCCNC(=O)NCCCCCCCCCCCC)c3ccc([nH]3)c(OCCCNC(=O)NCCCCCCCCCCCC)c3nc1C=C3)C=C2.
What is the InChIKey of 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea?
The InChIKey is RJTNVUNWLJUMAB-HQKINGCXSA-N. The full InChI is InChI=1S/C84H142N12O8/c1-5-9-13-17-21-25-29-33-37-41-57-85-81(97)89-61-45-65-101-77-69-49-51-71(93-69)78(102-66-46-62-90-82(98)86-58-42-38-34-30-26-22-18-14-10-6-2)73-53-55-75(95-73)80(104-68-48-64-92-84(100)88-60-44-40-36-32-28-24-20-16-12-8-4)76-56-54-74(96-76)79(72-52-50-70(77)94-72)103-67-47-63-91-83(99)87-59-43-39-35-31-27-23-19-15-11-7-3/h49-56,93-94H,5-48,57-68H2,1-4H3,(H2,85,89,97)(H2,86,90,98)(H2,87,91,99)(H2,88,92,100)/b77-69+,77-70+,78-71+,78-73+,79-72+,79-74+,80-75+,80-76+.
What are the key properties of 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea?
1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea has a molecular weight of 1448.14 g/mol, XLogP of 20.61, 64 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea is sourced from PubChem (CID 101377765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).