sodium 1,9-dimethyl-6H-pyren-6-id-4-ol

C18H13NaO — CID 54708780

IUPACsodium 1,9-dimethyl-6H-pyren-6-id-4-ol
SMILESCc1cc2c(C)ccc3c(O)cc4[c-]ccc1c4c23.[Na+]
InChIInChI=1S/C18H13O.Na/c1-10-6-7-14-16(19)9-12-4-3-5-13-11(2)8-15(10)18(14)17(12)13;/h3,5-9,19H,1-2H3;/q-1;+1
InChIKeyBVZMVYVMYPHVPU-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.71
Rot. Bonds

About sodium 1,9-dimethyl-6H-pyren-6-id-4-ol

sodium 1,9-dimethyl-6H-pyren-6-id-4-ol (PubChem CID 54708780) has the molecular formula C18H13NaO and a molecular weight of 268.29 g/mol. Its IUPAC name is sodium 1,9-dimethyl-6H-pyren-6-id-4-ol.

Molecular Properties

Compound Namesodium 1,9-dimethyl-6H-pyren-6-id-4-ol
PubChem CID54708780
Molecular FormulaC18H13NaO
Molecular Weight268.29 g/mol
Exact Mass268.09
IUPAC Namesodium 1,9-dimethyl-6H-pyren-6-id-4-ol
SMILESCc1cc2c(C)ccc3c(O)cc4[c-]ccc1c4c23.[Na+]
InChIInChI=1S/C18H13O.Na/c1-10-6-7-14-16(19)9-12-4-3-5-13-11(2)8-15(10)18(14)17(12)13;/h3,5-9,19H,1-2H3;/q-1;+1
InChIKeyBVZMVYVMYPHVPU-UHFFFAOYSA-N
XLogP1.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,6,8-trimethylpyren-1-ol
CID 154487222
1,9-dimethylpyren-4-ol
CID 54708781
6-methylpyren-1-ol
CID 59779494
4,8-dimethylnaphthalene-1,7-diol
CID 121008162
1,4,5,8-tetramethylphenanthrene
CID 14619660
1,8-dimethyl-3,6-dimethylidenepyrene
CID 58370643
3,8-dimethylpyrene-1,6-diamine
CID 163838926
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788
9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 101092978
3,4,9-trimethylperylene
CID 59598979
9,12-dimethylbenzo[c]phenanthren-3-ol
CID 15488090
3,4,5-trimethylnaphthalen-1-ol
CID 54424732

Frequently Asked Questions

What is the IUPAC name of sodium 1,9-dimethyl-6H-pyren-6-id-4-ol?
The IUPAC name of sodium 1,9-dimethyl-6H-pyren-6-id-4-ol (CID 54708780) is sodium 1,9-dimethyl-6H-pyren-6-id-4-ol.
What is the SMILES notation for sodium 1,9-dimethyl-6H-pyren-6-id-4-ol?
The canonical SMILES for sodium 1,9-dimethyl-6H-pyren-6-id-4-ol is Cc1cc2c(C)ccc3c(O)cc4[c-]ccc1c4c23.[Na+].
What is the InChIKey of sodium 1,9-dimethyl-6H-pyren-6-id-4-ol?
The InChIKey is BVZMVYVMYPHVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13O.Na/c1-10-6-7-14-16(19)9-12-4-3-5-13-11(2)8-15(10)18(14)17(12)13;/h3,5-9,19H,1-2H3;/q-1;+1.
What are the key properties of sodium 1,9-dimethyl-6H-pyren-6-id-4-ol?
sodium 1,9-dimethyl-6H-pyren-6-id-4-ol has a molecular weight of 268.29 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,9-dimethyl-6H-pyren-6-id-4-ol is sourced from PubChem (CID 54708780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).