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

C18H39N7O2 — CID 10667822

IUPACN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide
SMILESNCCCNCCCCNC(=O)CCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O2/c19-10-7-12-22-11-5-6-14-24-17(27)9-8-16(26)23-13-3-1-2-4-15-25-18(20)21/h22H,1-15,19H2,(H,23,26)(H,24,27)(H4,20,21,25)
InChIKeyIFZDNJBEHCRJJH-UHFFFAOYSA-N
MW385.56 g/mol
LogP-0.45
Rot. Bonds18

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

N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide (PubChem CID 10667822) has the molecular formula C18H39N7O2 and a molecular weight of 385.56 g/mol. Its IUPAC name is N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide.

Molecular Properties

Compound NameN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide
PubChem CID10667822
Molecular FormulaC18H39N7O2
Molecular Weight385.56 g/mol
Exact Mass385.32
IUPAC NameN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide
SMILESNCCCNCCCCNC(=O)CCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O2/c19-10-7-12-22-11-5-6-14-24-17(27)9-8-16(26)23-13-3-1-2-4-15-25-18(20)21/h22H,1-15,19H2,(H,23,26)(H,24,27)(H4,20,21,25)
InChIKeyIFZDNJBEHCRJJH-UHFFFAOYSA-N
XLogP-0.45
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide?
The IUPAC name of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide (CID 10667822) is N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide.
What is the SMILES notation for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide?
The canonical SMILES for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide is NCCCNCCCCNC(=O)CCC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide?
The InChIKey is IFZDNJBEHCRJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N7O2/c19-10-7-12-22-11-5-6-14-24-17(27)9-8-16(26)23-13-3-1-2-4-15-25-18(20)21/h22H,1-15,19H2,(H,23,26)(H,24,27)(H4,20,21,25).
What are the key properties of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide?
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide has a molecular weight of 385.56 g/mol, XLogP of -0.45, 18 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]butanediamide is sourced from PubChem (CID 10667822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).