3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

C38H48N2O6 — CID 135531361

IUPAC3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/CC(C)C)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CC(C)C)c2c1O
InChIInChI=1S/C38H48N2O6/c1-17(2)13-39-15-25-31-23(27(19(5)6)37(45)33(25)41)11-21(9)29(35(31)43)30-22(10)12-24-28(20(7)8)38(46)34(42)26(32(24)36(30)44)16-40-14-18(3)4/h11-12,15-20,41-46H,13-14H2,1-10H3/b39-15+,40-16+
InChIKeyQGFKPCISSKTPKJ-ZIBYCBICSA-N
MW628.81 g/mol
LogP8.91
Rot. Bonds9

About 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol (PubChem CID 135531361) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol.

Molecular Properties

Compound Name3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
PubChem CID135531361
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Name3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/CC(C)C)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CC(C)C)c2c1O
InChIInChI=1S/C38H48N2O6/c1-17(2)13-39-15-25-31-23(27(19(5)6)37(45)33(25)41)11-21(9)29(35(31)43)30-22(10)12-24-28(20(7)8)38(46)34(42)26(32(24)36(30)44)16-40-14-18(3)4/h11-12,15-20,41-46H,13-14H2,1-10H3/b39-15+,40-16+
InChIKeyQGFKPCISSKTPKJ-ZIBYCBICSA-N
XLogP8.91
TPSA146.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 58.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The IUPAC name of 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol (CID 135531361) is 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol.
What is the SMILES notation for 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The canonical SMILES for 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/CC(C)C)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CC(C)C)c2c1O.
What is the InChIKey of 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
The InChIKey is QGFKPCISSKTPKJ-ZIBYCBICSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-17(2)13-39-15-25-31-23(27(19(5)6)37(45)33(25)41)11-21(9)29(35(31)43)30-22(10)12-24-28(20(7)8)38(46)34(42)26(32(24)36(30)44)16-40-14-18(3)4/h11-12,15-20,41-46H,13-14H2,1-10H3/b39-15+,40-16+.
What are the key properties of 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol?
3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol has a molecular weight of 628.81 g/mol, XLogP of 8.91, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-methylpropyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol is sourced from PubChem (CID 135531361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).