[4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium

C80H81N6O8+ — CID 176540321

About [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium

[4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium (PubChem CID 176540321) has the molecular formula C80H81N6O8+ and a molecular weight of 1254.56 g/mol. Its IUPAC name is [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium.

Molecular Properties

• Compound Name: [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium
• PubChem CID: 176540321
• Molecular Formula: C80H81N6O8+
• Molecular Weight: 1254.56 g/mol
• Exact Mass: 1253.61
• IUPAC Name: [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium
• SMILES: CCCCC(CC)COC(=O)NCCC(=O)NC1=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)C=CC1=C1C(=O)C(c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2NC(=O)CCNC(=O)OCC(CC)CCCC)=C1O
• InChI: InChI=1S/C80H80N6O8/c1-5-9-19-53(7-3)51-93-79(91)81-43-41-73(87)83-71-49-67(85(63-33-29-55-21-11-15-25-59(55)45-63)64-34-30-56-22-12-16-26-60(56)46-64)37-39-69(71)75-77(89)76(78(75)90)70-40-38-68(50-72(70)84-74(88)42-44-82-80(92)94-52-54(8-4)20-10-6-2)86(65-35-31-57-23-13-17-27-61(57)47-65)66-36-32-58-24-14-18-28-62(58)48-66/h11-18,21-40,45-50,53-54H,5-10,19-20,41-44,51-52H2,1-4H3,(H4,81,82,83,84,87,88,89,90,91,92)/p+1
• InChIKey: RVQCPAXVNRHBDX-UHFFFAOYSA-O
• XLogP: 18.07
• TPSA: 178.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1254.56
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium?

The IUPAC name of [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium (CID 176540321) is [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium.

What is the SMILES notation for [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium?

The canonical SMILES for [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium is CCCCC(CC)COC(=O)NCCC(=O)NC1=CC(=[N+](c2ccc3ccccc3c2)c2ccc3ccccc3c2)C=CC1=C1C(=O)C(c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2NC(=O)CCNC(=O)OCC(CC)CCCC)=C1O.

What is the InChIKey of [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium?

The InChIKey is RVQCPAXVNRHBDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C80H80N6O8/c1-5-9-19-53(7-3)51-93-79(91)81-43-41-73(87)83-71-49-67(85(63-33-29-55-21-11-15-25-59(55)45-63)64-34-30-56-22-12-16-26-60(56)46-64)37-39-69(71)75-77(89)76(78(75)90)70-40-38-68(50-72(70)84-74(88)42-44-82-80(92)94-52-54(8-4)20-10-6-2)86(65-35-31-57-23-13-17-27-61(57)47-65)66-36-32-58-24-14-18-28-62(58)48-66/h11-18,21-40,45-50,53-54H,5-10,19-20,41-44,51-52H2,1-4H3,(H4,81,82,83,84,87,88,89,90,91,92)/p+1.

What are the key properties of [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium?

[4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium has a molecular weight of 1254.56 g/mol, XLogP of 18.07, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium is sourced from PubChem (CID 176540321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).