2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene

C58H79Cl2N9O7 — CID 167491479

About 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene

2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene (PubChem CID 167491479) has the molecular formula C58H79Cl2N9O7 and a molecular weight of 1085.23 g/mol. Its IUPAC name is 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene.

Molecular Properties

• Compound Name: 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene
• PubChem CID: 167491479
• Molecular Formula: C58H79Cl2N9O7
• Molecular Weight: 1085.23 g/mol
• Exact Mass: 1083.55
• IUPAC Name: 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene
• SMILES: CCCC.COCC1NC(=O)C(CCCN)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)CCC(=O)N(C)CCNC(=O)CC(Cc2ccc(Cl)cc2)N(C)C1=O.Cc1ccccc1
• InChI: InChI=1S/C47H61Cl2N9O7.C7H8.C4H10/c1-54(2)29-42-52-27-40(57(42)5)32-12-17-37(18-13-32)65-41-25-35(49)16-11-33(41)28-58-39(8-7-21-50)46(62)53-38(30-64-6)47(63)56(4)36(24-31-9-14-34(48)15-10-31)26-43(59)51-22-23-55(3)44(60)19-20-45(58)61;1-7-5-3-2-4-6-7;1-3-4-2/h9-18,25,27,36,38-39H,7-8,19-24,26,28-30,50H2,1-6H3,(H,51,59)(H,53,62);2-6H,1H3;3-4H2,1-2H3
• InChIKey: ZPOIBYNBQVTBAW-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 184.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.23
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene?

The IUPAC name of 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene (CID 167491479) is 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene.

What is the SMILES notation for 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene?

The canonical SMILES for 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene is CCCC.COCC1NC(=O)C(CCCN)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)CCC(=O)N(C)CCNC(=O)CC(Cc2ccc(Cl)cc2)N(C)C1=O.Cc1ccccc1.

What is the InChIKey of 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene?

The InChIKey is ZPOIBYNBQVTBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61Cl2N9O7.C7H8.C4H10/c1-54(2)29-42-52-27-40(57(42)5)32-12-17-37(18-13-32)65-41-25-35(49)16-11-33(41)28-58-39(8-7-21-50)46(62)53-38(30-64-6)47(63)56(4)36(24-31-9-14-34(48)15-10-31)26-43(59)51-22-23-55(3)44(60)19-20-45(58)61;1-7-5-3-2-4-6-7;1-3-4-2/h9-18,25,27,36,38-39H,7-8,19-24,26,28-30,50H2,1-6H3,(H,51,59)(H,53,62);2-6H,1H3;3-4H2,1-2H3.

What are the key properties of 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene?

2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene has a molecular weight of 1085.23 g/mol, XLogP of 8.44, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopropyl)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,14-dimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone;butane;toluene is sourced from PubChem (CID 167491479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).