diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride

C42H86Cl2N10O4 — CID 175685515

About diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride

diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride (PubChem CID 175685515) has the molecular formula C42H86Cl2N10O4 and a molecular weight of 866.12 g/mol. Its IUPAC name is diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride.

Molecular Properties

• Compound Name: diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride
• PubChem CID: 175685515
• Molecular Formula: C42H86Cl2N10O4
• Molecular Weight: 866.12 g/mol
• Exact Mass: 864.62
• IUPAC Name: diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride
• SMILES: CCCCCCCCCCCC(=O)NC(CCC[NH+]=C(N)N)C(=O)NCCCCCCNC(=O)C(CCC[NH+]=C(N)N)NC(=O)CCCCCCCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C42H84N10O4.2ClH/c1-3-5-7-9-11-13-15-17-21-29-37(53)51-35(27-25-33-49-41(43)44)39(55)47-31-23-19-20-24-32-48-40(56)36(28-26-34-50-42(45)46)52-38(54)30-22-18-16-14-12-10-8-6-4-2;;/h35-36H,3-34H2,1-2H3,(H,47,55)(H,48,56)(H,51,53)(H,52,54)(H4,43,44,49)(H4,45,46,50);2*1H
• InChIKey: ABCROHLSATWJJW-UHFFFAOYSA-N
• XLogP: -4.13
• TPSA: 248.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.12
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride?

The IUPAC name of diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride (CID 175685515) is diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride.

What is the SMILES notation for diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride?

The canonical SMILES for diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride is CCCCCCCCCCCC(=O)NC(CCC[NH+]=C(N)N)C(=O)NCCCCCCNC(=O)C(CCC[NH+]=C(N)N)NC(=O)CCCCCCCCCCC.[Cl-].[Cl-].

What is the InChIKey of diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride?

The InChIKey is ABCROHLSATWJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N10O4.2ClH/c1-3-5-7-9-11-13-15-17-21-29-37(53)51-35(27-25-33-49-41(43)44)39(55)47-31-23-19-20-24-32-48-40(56)36(28-26-34-50-42(45)46)52-38(54)30-22-18-16-14-12-10-8-6-4-2;;/h35-36H,3-34H2,1-2H3,(H,47,55)(H,48,56)(H,51,53)(H,52,54)(H4,43,44,49)(H4,45,46,50);2*1H.

What are the key properties of diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride?

diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride has a molecular weight of 866.12 g/mol, XLogP of -4.13, 39 rotatable bonds, 10 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-[5-[6-[[5-(diaminomethylideneazaniumyl)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-4-(dodecanoylamino)-5-oxopentyl]azanium dichloride is sourced from PubChem (CID 175685515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).