5-undecylporphyrin;dihydrochloride

C31H36Cl2N4 — CID 174659069

IUPAC5-undecylporphyrin;dihydrochloride
SMILESCCCCCCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C=C2C=C\C1=N/2.Cl.Cl
InChIInChI=1S/C31H34N4.2ClH/c1-2-3-4-5-6-7-8-9-10-11-29-30-18-16-27(34-30)21-25-14-12-23(32-25)20-24-13-15-26(33-24)22-28-17-19-31(29)35-28;;/h12-22H,2-11H2,1H3;2*1H/b23-20-,24-20-,25-21-,26-22-,27-21-,28-22-,30-29-,31-29-;;
InChIKeyCCFGUIQBQGTMIQ-UWTNVAHLSA-N
MW535.56 g/mol
LogP8.71
Rot. Bonds10

About 5-undecylporphyrin;dihydrochloride

5-undecylporphyrin;dihydrochloride (PubChem CID 174659069) has the molecular formula C31H36Cl2N4 and a molecular weight of 535.56 g/mol. Its IUPAC name is 5-undecylporphyrin;dihydrochloride.

Molecular Properties

Compound Name5-undecylporphyrin;dihydrochloride
PubChem CID174659069
Molecular FormulaC31H36Cl2N4
Molecular Weight535.56 g/mol
Exact Mass534.23
IUPAC Name5-undecylporphyrin;dihydrochloride
SMILESCCCCCCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C=C2C=C\C1=N/2.Cl.Cl
InChIInChI=1S/C31H34N4.2ClH/c1-2-3-4-5-6-7-8-9-10-11-29-30-18-16-27(34-30)21-25-14-12-23(32-25)20-24-13-15-26(33-24)22-28-17-19-31(29)35-28;;/h12-22H,2-11H2,1H3;2*1H/b23-20-,24-20-,25-21-,26-22-,27-21-,28-22-,30-29-,31-29-;;
InChIKeyCCFGUIQBQGTMIQ-UWTNVAHLSA-N
XLogP8.71
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-pentylporphyrin
CID 175279490
5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin
CID 89306548
1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane;zinc
CID 87940370
2-(2-dodecylphenyl)porphyrin
CID 174759488
2-(4-octyltetradecyl)porphyrin
CID 175193746
porphyrin;zinc
CID 66593577
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
5,15-bis(1-methylimidazol-2-yl)porphyrin
CID 67022223
benzenesulfonic acid;2-pentylporphyrin;zinc
CID 88765148
2-(2-octoxyphenyl)porphyrin
CID 174864440
bis(octane);silane;dihydrochloride
CID 173470119
heptane;silane;trihydrochloride
CID 173470147

Frequently Asked Questions

What is the IUPAC name of 5-undecylporphyrin;dihydrochloride?
The IUPAC name of 5-undecylporphyrin;dihydrochloride (CID 174659069) is 5-undecylporphyrin;dihydrochloride.
What is the SMILES notation for 5-undecylporphyrin;dihydrochloride?
The canonical SMILES for 5-undecylporphyrin;dihydrochloride is CCCCCCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C=C2C=C\C1=N/2.Cl.Cl.
What is the InChIKey of 5-undecylporphyrin;dihydrochloride?
The InChIKey is CCFGUIQBQGTMIQ-UWTNVAHLSA-N. The full InChI is InChI=1S/C31H34N4.2ClH/c1-2-3-4-5-6-7-8-9-10-11-29-30-18-16-27(34-30)21-25-14-12-23(32-25)20-24-13-15-26(33-24)22-28-17-19-31(29)35-28;;/h12-22H,2-11H2,1H3;2*1H/b23-20-,24-20-,25-21-,26-22-,27-21-,28-22-,30-29-,31-29-;;.
What are the key properties of 5-undecylporphyrin;dihydrochloride?
5-undecylporphyrin;dihydrochloride has a molecular weight of 535.56 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-undecylporphyrin;dihydrochloride is sourced from PubChem (CID 174659069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).