6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde

C37H37BrN2O5 — CID 146335423

IUPAC6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde
SMILESCC#CCC(CO)NC1=C(C=O)Cc2ccc(C/C(C)=C/CC/C(C)=C/CNC3=C(Br)C(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C37H37BrN2O5/c1-4-5-11-28(22-42)40-33-27(21-41)20-26-15-14-25(19-31(26)37(33)45)18-24(3)10-8-9-23(2)16-17-39-34-32(38)35(43)29-12-6-7-13-30(29)36(34)44/h6-7,10,12-16,19,21,28,39-40,42H,8-9,11,17-18,20,22H2,1-3H3/b23-16+,24-10+
InChIKeyHQBIBCSAQWDSDA-YROIETJASA-N
MW669.62 g/mol
LogP5.73
Rot. Bonds13

About 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde

6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde (PubChem CID 146335423) has the molecular formula C37H37BrN2O5 and a molecular weight of 669.62 g/mol. Its IUPAC name is 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde
PubChem CID146335423
Molecular FormulaC37H37BrN2O5
Molecular Weight669.62 g/mol
Exact Mass668.19
IUPAC Name6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde
SMILESCC#CCC(CO)NC1=C(C=O)Cc2ccc(C/C(C)=C/CC/C(C)=C/CNC3=C(Br)C(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C37H37BrN2O5/c1-4-5-11-28(22-42)40-33-27(21-41)20-26-15-14-25(19-31(26)37(33)45)18-24(3)10-8-9-23(2)16-17-39-34-32(38)35(43)29-12-6-7-13-30(29)36(34)44/h6-7,10,12-16,19,21,28,39-40,42H,8-9,11,17-18,20,22H2,1-3H3/b23-16+,24-10+
InChIKeyHQBIBCSAQWDSDA-YROIETJASA-N
XLogP5.73
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.62
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde?
The IUPAC name of 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde (CID 146335423) is 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde.
What is the SMILES notation for 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde?
The canonical SMILES for 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde is CC#CCC(CO)NC1=C(C=O)Cc2ccc(C/C(C)=C/CC/C(C)=C/CNC3=C(Br)C(=O)c4ccccc4C3=O)cc2C1=O.
What is the InChIKey of 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde?
The InChIKey is HQBIBCSAQWDSDA-YROIETJASA-N. The full InChI is InChI=1S/C37H37BrN2O5/c1-4-5-11-28(22-42)40-33-27(21-41)20-26-15-14-25(19-31(26)37(33)45)18-24(3)10-8-9-23(2)16-17-39-34-32(38)35(43)29-12-6-7-13-30(29)36(34)44/h6-7,10,12-16,19,21,28,39-40,42H,8-9,11,17-18,20,22H2,1-3H3/b23-16+,24-10+.
What are the key properties of 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde?
6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde has a molecular weight of 669.62 g/mol, XLogP of 5.73, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,6E)-8-[(3-bromo-1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-3-(1-hydroxyhex-4-yn-2-ylamino)-4-oxo-1H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 146335423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).