8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol

C36H42Cl2N2O6 — CID 136795003

IUPAC8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol
SMILESCOc1c(O)c(/C=N/CCCl)c2c(O)c(-c3c(C)cc4c(C(C)C)c(OC)c(O)c(/C=N/CCCl)c4c3O)c(C)cc2c1C(C)C
InChIInChI=1S/C36H42Cl2N2O6/c1-17(2)25-21-13-19(5)27(33(43)29(21)23(15-39-11-9-37)31(41)35(25)45-7)28-20(6)14-22-26(18(3)4)36(46-8)32(42)24(16-40-12-10-38)30(22)34(28)44/h13-18,41-44H,9-12H2,1-8H3/b39-15+,40-16+
InChIKeyXNMVGTSBKKPBSM-ZIBYCBICSA-N
MW669.65 g/mol
LogP8.68
Rot. Bonds11

About 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol

8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol (PubChem CID 136795003) has the molecular formula C36H42Cl2N2O6 and a molecular weight of 669.65 g/mol. Its IUPAC name is 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol.

Molecular Properties

Compound Name8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol
PubChem CID136795003
Molecular FormulaC36H42Cl2N2O6
Molecular Weight669.65 g/mol
Exact Mass668.24
IUPAC Name8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol
SMILESCOc1c(O)c(/C=N/CCCl)c2c(O)c(-c3c(C)cc4c(C(C)C)c(OC)c(O)c(/C=N/CCCl)c4c3O)c(C)cc2c1C(C)C
InChIInChI=1S/C36H42Cl2N2O6/c1-17(2)25-21-13-19(5)27(33(43)29(21)23(15-39-11-9-37)31(41)35(25)45-7)28-20(6)14-22-26(18(3)4)36(46-8)32(42)24(16-40-12-10-38)30(22)34(28)44/h13-18,41-44H,9-12H2,1-8H3/b39-15+,40-16+
InChIKeyXNMVGTSBKKPBSM-ZIBYCBICSA-N
XLogP8.68
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.65
LogP ≤ 58.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CID 3085061
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
3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(2-phenoxyethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
CID 177105971
N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine
CID 10533351
7-(5-formyl-3,6-dihydroxy-7-methoxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CID 25200979
8-(tert-butyliminomethyl)-2-[8-(tert-butyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol
CID 135501207
(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid
CID 135860647
6-[6,7-dihydroxy-8-(hydroxymethyl)-1-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-4-(hydroxymethyl)-5-methoxy-7-methyl-1-propan-2-ylnaphthalene-2,3-diol
CID 15708699
7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;propane
CID 142615425
[(E)-[7-[8-[(E)-(carbamoylhydrazinylidene)methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]urea
CID 135699345
11-(5-hydroxy-3,6-dimethoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3,6-dimethoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-5-ol
CID 10698361
8-[[(2-chlorophenyl)methylhydrazinylidene]methyl]-2-[8-[[(2-chlorophenyl)methylhydrazinylidene]methyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol
CID 136661131

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol?
The IUPAC name of 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol (CID 136795003) is 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol.
What is the SMILES notation for 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol?
The canonical SMILES for 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol is COc1c(O)c(/C=N/CCCl)c2c(O)c(-c3c(C)cc4c(C(C)C)c(OC)c(O)c(/C=N/CCCl)c4c3O)c(C)cc2c1C(C)C.
What is the InChIKey of 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol?
The InChIKey is XNMVGTSBKKPBSM-ZIBYCBICSA-N. The full InChI is InChI=1S/C36H42Cl2N2O6/c1-17(2)25-21-13-19(5)27(33(43)29(21)23(15-39-11-9-37)31(41)35(25)45-7)28-20(6)14-22-26(18(3)4)36(46-8)32(42)24(16-40-12-10-38)30(22)34(28)44/h13-18,41-44H,9-12H2,1-8H3/b39-15+,40-16+.
What are the key properties of 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol?
8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol has a molecular weight of 669.65 g/mol, XLogP of 8.68, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethyliminomethyl)-2-[8-(2-chloroethyliminomethyl)-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol is sourced from PubChem (CID 136795003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).