17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide

C41H78N16O6 — CID 158280576

About 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide

17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide (PubChem CID 158280576) has the molecular formula C41H78N16O6 and a molecular weight of 891.18 g/mol. Its IUPAC name is 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide.

Molecular Properties

• Compound Name: 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide
• PubChem CID: 158280576
• Molecular Formula: C41H78N16O6
• Molecular Weight: 891.18 g/mol
• Exact Mass: 890.63
• IUPAC Name: 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide
• SMILES: CCC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)C(C)C
• InChI: InChI=1S/C41H78N16O6/c1-4-26(10-5-15-52-37(42)43)31(58)20-27(11-6-16-53-38(44)45)32(59)21-28(12-7-17-54-39(46)47)33(60)22-29(13-8-18-55-40(48)49)34(61)23-30(14-9-19-56-41(50)51)36(63)57-24-35(62)25(2)3/h25-30H,4-24H2,1-3H3,(H,57,63)(H4,42,43,52)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)(H4,50,51,56)
• InChIKey: DJFVWFVRRGSEMN-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 436.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.18
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide?

The IUPAC name of 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide (CID 158280576) is 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide.

What is the SMILES notation for 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide?

The canonical SMILES for 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide is CCC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)C(C)C.

What is the InChIKey of 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide?

The InChIKey is DJFVWFVRRGSEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N16O6/c1-4-26(10-5-15-52-37(42)43)31(58)20-27(11-6-16-53-38(44)45)32(59)21-28(12-7-17-54-39(46)47)33(60)22-29(13-8-18-55-40(48)49)34(61)23-30(14-9-19-56-41(50)51)36(63)57-24-35(62)25(2)3/h25-30H,4-24H2,1-3H3,(H,57,63)(H4,42,43,52)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)(H4,50,51,56).

What are the key properties of 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide?

17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide has a molecular weight of 891.18 g/mol, XLogP of -1.08, 37 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(diaminomethylideneamino)-2,5,8,11-tetrakis[3-(diaminomethylideneamino)propyl]-14-ethyl-N-(3-methyl-2-oxobutyl)-4,7,10,13-tetraoxoheptadecanamide is sourced from PubChem (CID 158280576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).