N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide

C19H41N7O2 — CID 10692321

IUPACN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCCCCCCN=C(N)N)C(=O)NCCCCNCCCN
InChIInChI=1S/C19H41N7O2/c1-19(2,17(28)25-14-8-7-11-23-12-9-10-20)16(27)24-13-5-3-4-6-15-26-18(21)22/h23H,3-15,20H2,1-2H3,(H,24,27)(H,25,28)(H4,21,22,26)
InChIKeyWHJBHFPMRQFGIK-UHFFFAOYSA-N
MW399.58 g/mol
LogP-0.20
Rot. Bonds17

About N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide

N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide (PubChem CID 10692321) has the molecular formula C19H41N7O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide
PubChem CID10692321
Molecular FormulaC19H41N7O2
Molecular Weight399.58 g/mol
Exact Mass399.33
IUPAC NameN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCCCCCCN=C(N)N)C(=O)NCCCCNCCCN
InChIInChI=1S/C19H41N7O2/c1-19(2,17(28)25-14-8-7-11-23-12-9-10-20)16(27)24-13-5-3-4-6-15-26-18(21)22/h23H,3-15,20H2,1-2H3,(H,24,27)(H,25,28)(H4,21,22,26)
InChIKeyWHJBHFPMRQFGIK-UHFFFAOYSA-N
XLogP-0.20
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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]-2,2-dimethylpropanediamide?
The IUPAC name of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide (CID 10692321) is N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide is CC(C)(C(=O)NCCCCCCN=C(N)N)C(=O)NCCCCNCCCN.
What is the InChIKey of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide?
The InChIKey is WHJBHFPMRQFGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N7O2/c1-19(2,17(28)25-14-8-7-11-23-12-9-10-20)16(27)24-13-5-3-4-6-15-26-18(21)22/h23H,3-15,20H2,1-2H3,(H,24,27)(H,25,28)(H4,21,22,26).
What are the key properties of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide?
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-dimethylpropanediamide has a molecular weight of 399.58 g/mol, XLogP of -0.20, 17 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]-2,2-dimethylpropanediamide is sourced from PubChem (CID 10692321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).