N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide

C16H35N7O2 — CID 10832195

IUPACN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide
SMILESNCCCNCCCCNC(=O)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C16H35N7O2/c17-8-7-10-20-9-5-6-12-22-15(25)14(24)21-11-3-1-2-4-13-23-16(18)19/h20H,1-13,17H2,(H,21,24)(H,22,25)(H4,18,19,23)
InChIKeyQTFANWAASHZUKA-UHFFFAOYSA-N
MW357.50 g/mol
LogP-1.23
Rot. Bonds15

About N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide

N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide (PubChem CID 10832195) has the molecular formula C16H35N7O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide.

Molecular Properties

Compound NameN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide
PubChem CID10832195
Molecular FormulaC16H35N7O2
Molecular Weight357.50 g/mol
Exact Mass357.29
IUPAC NameN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide
SMILESNCCCNCCCCNC(=O)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C16H35N7O2/c17-8-7-10-20-9-5-6-12-22-15(25)14(24)21-11-3-1-2-4-13-23-16(18)19/h20H,1-13,17H2,(H,21,24)(H,22,25)(H4,18,19,23)
InChIKeyQTFANWAASHZUKA-UHFFFAOYSA-N
XLogP-1.23
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide?
The IUPAC name of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide (CID 10832195) is N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide.
What is the SMILES notation for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide?
The canonical SMILES for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide is NCCCNCCCCNC(=O)C(=O)NCCCCCCN=C(N)N.
What is the InChIKey of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide?
The InChIKey is QTFANWAASHZUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N7O2/c17-8-7-10-20-9-5-6-12-22-15(25)14(24)21-11-3-1-2-4-13-23-16(18)19/h20H,1-13,17H2,(H,21,24)(H,22,25)(H4,18,19,23).
What are the key properties of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide?
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide has a molecular weight of 357.50 g/mol, XLogP of -1.23, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]oxamide is sourced from PubChem (CID 10832195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).