5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium

C37H71N12O4+3 — CID 136630335

About 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium

5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium (PubChem CID 136630335) has the molecular formula C37H71N12O4+3 and a molecular weight of 748.06 g/mol. Its IUPAC name is 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium.

Molecular Properties

• Compound Name: 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium
• PubChem CID: 136630335
• Molecular Formula: C37H71N12O4+3
• Molecular Weight: 748.06 g/mol
• Exact Mass: 747.57
• IUPAC Name: 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium
• SMILES: Cc1cc(=O)[nH]c(NC(=O)NCCC[N+](C)(CCCCC[N+](C)(C)C)CCC[N+](C)(CCCCCN(C)C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)n1
• InChI: InChI=1S/C37H68N12O4/c1-30-28-32(50)42-34(40-30)44-36(52)38-18-16-24-48(8,22-15-11-13-21-47(5,6)7)25-17-26-49(9,23-14-10-12-20-46(3)4)27-19-39-37(53)45-35-41-31(2)29-33(51)43-35/h28-29H,10-27H2,1-9H3,(H3-3,38,39,40,41,42,43,44,45,50,51,52,53)/p+3
• InChIKey: VVLHWODUUDQNIR-UHFFFAOYSA-Q
• XLogP: 2.70
• TPSA: 177.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.06
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium?

The IUPAC name of 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium (CID 136630335) is 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium.

What is the SMILES notation for 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium?

The canonical SMILES for 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium is Cc1cc(=O)[nH]c(NC(=O)NCCC[N+](C)(CCCCC[N+](C)(C)C)CCC[N+](C)(CCCCCN(C)C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)n1.

What is the InChIKey of 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium?

The InChIKey is VVLHWODUUDQNIR-UHFFFAOYSA-Q. The full InChI is InChI=1S/C37H68N12O4/c1-30-28-32(50)42-34(40-30)44-36(52)38-18-16-24-48(8,22-15-11-13-21-47(5,6)7)25-17-26-49(9,23-14-10-12-20-46(3)4)27-19-39-37(53)45-35-41-31(2)29-33(51)43-35/h28-29H,10-27H2,1-9H3,(H3-3,38,39,40,41,42,43,44,45,50,51,52,53)/p+3.

What are the key properties of 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium?

5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium has a molecular weight of 748.06 g/mol, XLogP of 2.70, 25 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)pentyl-methyl-[3-[methyl-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]-[5-(trimethylazaniumyl)pentyl]azaniumyl]propyl]-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]azanium is sourced from PubChem (CID 136630335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).