1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol

C29H54N2O2 — CID 90782781

IUPAC1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol
SMILESC=C(C)C(c1cc(O)n(CCCN(C)C)c1O)C(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C29H54N2O2/c1-21(2)24(22-17-23(32)31(25(22)33)16-14-15-30(12)13)29(10,11)20-28(8,9)19-27(6,7)18-26(3,4)5/h17,24,32-33H,1,14-16,18-20H2,2-13H3
InChIKeySJZCLVRHTRKBTJ-UHFFFAOYSA-N
MW462.76 g/mol
LogP7.81
Rot. Bonds12

About 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol

1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol (PubChem CID 90782781) has the molecular formula C29H54N2O2 and a molecular weight of 462.76 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol
PubChem CID90782781
Molecular FormulaC29H54N2O2
Molecular Weight462.76 g/mol
Exact Mass462.42
IUPAC Name1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol
SMILESC=C(C)C(c1cc(O)n(CCCN(C)C)c1O)C(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C29H54N2O2/c1-21(2)24(22-17-23(32)31(25(22)33)16-14-15-30(12)13)29(10,11)20-28(8,9)19-27(6,7)18-26(3,4)5/h17,24,32-33H,1,14-16,18-20H2,2-13H3
InChIKeySJZCLVRHTRKBTJ-UHFFFAOYSA-N
XLogP7.81
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Dodecyl-1-hydroxypyrrole-2,5-diol
CID 53827175
1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
3-Hexyl-2,5-dihydroxypyrrole-1-carbonitrile
CID 53632491
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
3-hexadecan-3-yl-1H-pyrrole-2,5-diol
CID 53647836
4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
3-Dodecan-3-yl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53721464
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-3-yl)pyrrole-2,5-diol
CID 53733607
1,3-Bis(prop-2-enyl)pyrrole-2,5-diol
CID 53734035
1-(1-Cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-dodecylpyrrole-2,5-diol
CID 53768141
3-Dodecyl-1-(2,2,4,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53782063
1-[4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53790980

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol (CID 90782781) is 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol is C=C(C)C(c1cc(O)n(CCCN(C)C)c1O)C(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol?
The InChIKey is SJZCLVRHTRKBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O2/c1-21(2)24(22-17-23(32)31(25(22)33)16-14-15-30(12)13)29(10,11)20-28(8,9)19-27(6,7)18-26(3,4)5/h17,24,32-33H,1,14-16,18-20H2,2-13H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol?
1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol has a molecular weight of 462.76 g/mol, XLogP of 7.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(2,4,4,6,6,8,8,10,10-nonamethylundec-1-en-3-yl)pyrrole-2,5-diol is sourced from PubChem (CID 90782781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).