(9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone

C37H47N8O6+ — CID 158006248

About (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone

(9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 158006248) has the molecular formula C37H47N8O6+ and a molecular weight of 699.83 g/mol. Its IUPAC name is (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 158006248
• Molecular Formula: C37H47N8O6+
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.36
• IUPAC Name: (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone
• SMILES: C=C(O)C[C@@H]1NC(=O)CNC(=O)C(CCCC[n+]2ccn3ncccc32)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)CC1=O
• InChI: InChI=1S/C37H46N8O6/c1-23(2)34-36(50)42-29(12-7-8-15-44-16-17-45-33(44)13-9-14-40-45)35(49)39-22-32(48)41-30(18-24(3)46)31(47)20-25(37(51)43(34)4)19-26-21-38-28-11-6-5-10-27(26)28/h5-6,9-11,13-14,16-17,21,23,25,29-30,34,38H,3,7-8,12,15,18-20,22H2,1-2,4H3,(H3-,39,41,42,46,48,49,50)/p+1/t25-,29?,30-,34-/m0/s1
• InChIKey: BDCGHLIKQDHENY-NSVVKLGOSA-O
• XLogP: 2.14
• TPSA: 181.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The IUPAC name of (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone (CID 158006248) is (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The canonical SMILES for (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone is C=C(O)C[C@@H]1NC(=O)CNC(=O)C(CCCC[n+]2ccn3ncccc32)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)CC1=O.

What is the InChIKey of (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The InChIKey is BDCGHLIKQDHENY-NSVVKLGOSA-O. The full InChI is InChI=1S/C37H46N8O6/c1-23(2)34-36(50)42-29(12-7-8-15-44-16-17-45-33(44)13-9-14-40-45)35(49)39-22-32(48)41-30(18-24(3)46)31(47)20-25(37(51)43(34)4)19-26-21-38-28-11-6-5-10-27(26)28/h5-6,9-11,13-14,16-17,21,23,25,29-30,34,38H,3,7-8,12,15,18-20,22H2,1-2,4H3,(H3-,39,41,42,46,48,49,50)/p+1/t25-,29?,30-,34-/m0/s1.

What are the key properties of (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone?

(9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 699.83 g/mol, XLogP of 2.14, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 158006248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).