[(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

C32H36N6O8 — CID 135699345

IUPAC[(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
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/NC(N)=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/NC(N)=O)c2c1O
InChIInChI=1S/C32H36N6O8/c1-11(2)19-15-7-13(5)21(27(41)23(15)17(25(39)29(19)43)9-35-37-31(33)45)22-14(6)8-16-20(12(3)4)30(44)26(40)18(24(16)28(22)42)10-36-38-32(34)46/h7-12,39-44H,1-6H3,(H3,33,37,45)(H3,34,38,46)/b35-9+,36-10+
InChIKeyKBNHRRMGICMLFH-DCACQNQGSA-N
MW632.67 g/mol
LogP4.76
Rot. Bonds7

About [(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

[(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 (PubChem CID 135699345) has the molecular formula C32H36N6O8 and a molecular weight of 632.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135699345
Molecular FormulaC32H36N6O8
Molecular Weight632.67 g/mol
Exact Mass632.26
IUPAC Name[(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
SMILESCc1cc2c(C(C)C)c(O)c(O)c(/C=N/NC(N)=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/NC(N)=O)c2c1O
InChIInChI=1S/C32H36N6O8/c1-11(2)19-15-7-13(5)21(27(41)23(15)17(25(39)29(19)43)9-35-37-31(33)45)22-14(6)8-16-20(12(3)4)30(44)26(40)18(24(16)28(22)42)10-36-38-32(34)46/h7-12,39-44H,1-6H3,(H3,33,37,45)(H3,34,38,46)/b35-9+,36-10+
InChIKeyKBNHRRMGICMLFH-DCACQNQGSA-N
XLogP4.76
TPSA256.34 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 54.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/NC(N)=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/NC(N)=O)c2c1O.
What is the InChIKey of [(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?
The InChIKey is KBNHRRMGICMLFH-DCACQNQGSA-N. The full InChI is InChI=1S/C32H36N6O8/c1-11(2)19-15-7-13(5)21(27(41)23(15)17(25(39)29(19)43)9-35-37-31(33)45)22-14(6)8-16-20(12(3)4)30(44)26(40)18(24(16)28(22)42)10-36-38-32(34)46/h7-12,39-44H,1-6H3,(H3,33,37,45)(H3,34,38,46)/b35-9+,36-10+.
What are the key properties of [(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?
[(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 has a molecular weight of 632.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135699345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).