N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide

C60H82N2O10 — CID 5035756

About N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide (PubChem CID 5035756) has the molecular formula C60H82N2O10 and a molecular weight of 991.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide
• PubChem CID: 5035756
• Molecular Formula: C60H82N2O10
• Molecular Weight: 991.32 g/mol
• Exact Mass: 990.60
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C60H82N2O10/c1-5-7-8-9-10-11-12-13-14-23-56(65)62(40-44-26-29-53-54(36-44)68-41-67-53)55-39-51(61-72-57-24-17-20-34-66-57)49-37-45(21-15-18-31-63)48(22-16-19-32-64)58-50-38-47(70-46-27-25-42(3)43(4)35-46)28-30-52(50)71-60(55,59(49)58)69-33-6-2/h6,25-30,35-38,45,48,55,57-59,63-64H,2,5,7-24,31-34,39-41H2,1,3-4H3
• InChIKey: SYVVZWMQLMOKNH-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 137.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.32
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide (CID 5035756) is N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide is C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide?

The InChIKey is SYVVZWMQLMOKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82N2O10/c1-5-7-8-9-10-11-12-13-14-23-56(65)62(40-44-26-29-53-54(36-44)68-41-67-53)55-39-51(61-72-57-24-17-20-34-66-57)49-37-45(21-15-18-31-63)48(22-16-19-32-64)58-50-38-47(70-46-27-25-42(3)43(4)35-46)28-30-52(50)71-60(55,59(49)58)69-33-6-2/h6,25-30,35-38,45,48,55,57-59,63-64H,2,5,7-24,31-34,39-41H2,1,3-4H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide has a molecular weight of 991.32 g/mol, XLogP of 12.93, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide is sourced from PubChem (CID 5035756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).