1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one

C40H51N3O2 — CID 123722884

IUPAC1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one
SMILES[H]/N=C(\CCc1ccccc1)C(=O)CC/C(=N\[H])c1cccc(C(CC)CCCC(=C)/C=C(/CC(=C)C=C)C(OC)/C(=N/[H])C(=C)C)c1
InChIInChI=1S/C40H51N3O2/c1-8-29(5)25-35(40(45-7)39(43)28(3)4)26-30(6)15-13-18-32(9-2)33-19-14-20-34(27-33)36(41)23-24-38(44)37(42)22-21-31-16-11-10-12-17-31/h8,10-12,14,16-17,19-20,26-27,32,40-43H,1,3,5-6,9,13,15,18,21-25H2,2,4,7H3/b35-26-,41-36+,42-37+,43-39+
InChIKeyXXOPWQKWQCYKNC-ZDYLFFIZSA-N
MW605.87 g/mol
LogP9.95
Rot. Bonds22

About 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one

1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one (PubChem CID 123722884) has the molecular formula C40H51N3O2 and a molecular weight of 605.87 g/mol. Its IUPAC name is 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one.

Molecular Properties

Compound Name1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one
PubChem CID123722884
Molecular FormulaC40H51N3O2
Molecular Weight605.87 g/mol
Exact Mass605.40
IUPAC Name1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one
SMILES[H]/N=C(\CCc1ccccc1)C(=O)CC/C(=N\[H])c1cccc(C(CC)CCCC(=C)/C=C(/CC(=C)C=C)C(OC)/C(=N/[H])C(=C)C)c1
InChIInChI=1S/C40H51N3O2/c1-8-29(5)25-35(40(45-7)39(43)28(3)4)26-30(6)15-13-18-32(9-2)33-19-14-20-34(27-33)36(41)23-24-38(44)37(42)22-21-31-16-11-10-12-17-31/h8,10-12,14,16-17,19-20,26-27,32,40-43H,1,3,5-6,9,13,15,18,21-25H2,2,4,7H3/b35-26-,41-36+,42-37+,43-39+
InChIKeyXXOPWQKWQCYKNC-ZDYLFFIZSA-N
XLogP9.95
TPSA97.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.87
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-imino-1-[2-[[(E)-1-[2-(methoxymethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-5-methylhexan-2-one
CID 166811893
5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one
CID 142243240

Frequently Asked Questions

What is the IUPAC name of 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one?
The IUPAC name of 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one (CID 123722884) is 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one.
What is the SMILES notation for 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one?
The canonical SMILES for 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one is [H]/N=C(\CCc1ccccc1)C(=O)CC/C(=N\[H])c1cccc(C(CC)CCCC(=C)/C=C(/CC(=C)C=C)C(OC)/C(=N/[H])C(=C)C)c1.
What is the InChIKey of 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one?
The InChIKey is XXOPWQKWQCYKNC-ZDYLFFIZSA-N. The full InChI is InChI=1S/C40H51N3O2/c1-8-29(5)25-35(40(45-7)39(43)28(3)4)26-30(6)15-13-18-32(9-2)33-19-14-20-34(27-33)36(41)23-24-38(44)37(42)22-21-31-16-11-10-12-17-31/h8,10-12,14,16-17,19-20,26-27,32,40-43H,1,3,5-6,9,13,15,18,21-25H2,2,4,7H3/b35-26-,41-36+,42-37+,43-39+.
What are the key properties of 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one?
1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one has a molecular weight of 605.87 g/mol, XLogP of 9.95, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one is sourced from PubChem (CID 123722884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).