4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide

C83H86N11O4+3 — CID 155618294

About 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide

4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide (PubChem CID 155618294) has the molecular formula C83H86N11O4+3 and a molecular weight of 1301.67 g/mol. Its IUPAC name is 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide
• PubChem CID: 155618294
• Molecular Formula: C83H86N11O4+3
• Molecular Weight: 1301.67 g/mol
• Exact Mass: 1300.68
• IUPAC Name: 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(-c5c6nc(c(-c7cc[n+](C)cc7)c7ccc([nH]7)c(-c7cc[n+](C)cc7)c7nc(c(-c8cc[n+](C)cc8)c8ccc5[nH]8)C=C7)C=C6)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C83H83N11O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-76(95)84-64-31-23-61(24-32-64)81(96)86-66-35-27-63(28-36-66)83(98)87-67-33-25-62(26-34-67)82(97)85-65-29-21-57(22-30-65)77-68-37-39-70(88-68)78(58-45-51-92(2)52-46-58)72-41-43-74(90-72)80(60-49-55-94(4)56-50-60)75-44-42-73(91-75)79(71-40-38-69(77)89-71)59-47-53-93(3)54-48-59/h21-56H,5-20H2,1-4H3,(H3-2,84,85,86,87,88,89,90,91,95,96,97,98)/p+3/b77-68-,77-69-,78-70-,78-72-,79-71-,79-73-,80-74-,80-75-
• InChIKey: DGRIRVWRXSJHHB-RFKBVZPWSA-Q
• XLogP: 17.75
• TPSA: 185.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.67
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide?

The IUPAC name of 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide (CID 155618294) is 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide?

The canonical SMILES for 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(-c5c6nc(c(-c7cc[n+](C)cc7)c7ccc([nH]7)c(-c7cc[n+](C)cc7)c7nc(c(-c8cc[n+](C)cc8)c8ccc5[nH]8)C=C7)C=C6)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide?

The InChIKey is DGRIRVWRXSJHHB-RFKBVZPWSA-Q. The full InChI is InChI=1S/C83H83N11O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-76(95)84-64-31-23-61(24-32-64)81(96)86-66-35-27-63(28-36-66)83(98)87-67-33-25-62(26-34-67)82(97)85-65-29-21-57(22-30-65)77-68-37-39-70(88-68)78(58-45-51-92(2)52-46-58)72-41-43-74(90-72)80(60-49-55-94(4)56-50-60)75-44-42-73(91-75)79(71-40-38-69(77)89-71)59-47-53-93(3)54-48-59/h21-56H,5-20H2,1-4H3,(H3-2,84,85,86,87,88,89,90,91,95,96,97,98)/p+3/b77-68-,77-69-,78-70-,78-72-,79-71-,79-73-,80-74-,80-75-.

What are the key properties of 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide?

4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 1301.67 g/mol, XLogP of 17.75, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(octadecanoylamino)-N-[4-[[4-[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]carbamoyl]phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 155618294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).