2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium

C39H52NO5+ — CID 87158815

IUPAC2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc2cc3cc4cc5cccc(O)c5c(O)c4c(O)c3c(O)c2c1O
InChIInChI=1S/C23H16O5.C16H36N/c1-10-5-6-12-8-14-9-13-7-11-3-2-4-15(24)16(11)21(26)18(13)23(28)19(14)22(27)17(12)20(10)25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2-9,24-28H,1H3;5-16H2,1-4H3/q;+1
InChIKeyDXSSDNMXKCEYHC-UHFFFAOYSA-N
MW614.85 g/mol
LogP10.14
Rot. Bonds12

About 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium

2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium (PubChem CID 87158815) has the molecular formula C39H52NO5+ and a molecular weight of 614.85 g/mol. Its IUPAC name is 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium.

Molecular Properties

Compound Name2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium
PubChem CID87158815
Molecular FormulaC39H52NO5+
Molecular Weight614.85 g/mol
Exact Mass614.38
IUPAC Name2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc2cc3cc4cc5cccc(O)c5c(O)c4c(O)c3c(O)c2c1O
InChIInChI=1S/C23H16O5.C16H36N/c1-10-5-6-12-8-14-9-13-7-11-3-2-4-15(24)16(11)21(26)18(13)23(28)19(14)22(27)17(12)20(10)25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2-9,24-28H,1H3;5-16H2,1-4H3/q;+1
InChIKeyDXSSDNMXKCEYHC-UHFFFAOYSA-N
XLogP10.14
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 510.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium?
The IUPAC name of 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium (CID 87158815) is 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium.
What is the SMILES notation for 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium?
The canonical SMILES for 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc2cc3cc4cc5cccc(O)c5c(O)c4c(O)c3c(O)c2c1O.
What is the InChIKey of 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium?
The InChIKey is DXSSDNMXKCEYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O5.C16H36N/c1-10-5-6-12-8-14-9-13-7-11-3-2-4-15(24)16(11)21(26)18(13)23(28)19(14)22(27)17(12)20(10)25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2-9,24-28H,1H3;5-16H2,1-4H3/q;+1.
What are the key properties of 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium?
2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium has a molecular weight of 614.85 g/mol, XLogP of 10.14, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentacene-1,11,12,13,14-pentol;tetrabutylazanium is sourced from PubChem (CID 87158815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).