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

C19H41N7O2 — CID 10548957

IUPACN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide
SMILESNCCCNCCCCNC(=O)CCCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C19H41N7O2/c20-11-8-13-23-12-5-6-15-25-18(28)10-7-9-17(27)24-14-3-1-2-4-16-26-19(21)22/h23H,1-16,20H2,(H,24,27)(H,25,28)(H4,21,22,26)
InChIKeyMCABYHNWRSRWTQ-UHFFFAOYSA-N
MW399.58 g/mol
LogP-0.06
Rot. Bonds19

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

N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide (PubChem CID 10548957) 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]pentanediamide.

Molecular Properties

Compound NameN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide
PubChem CID10548957
Molecular FormulaC19H41N7O2
Molecular Weight399.58 g/mol
Exact Mass399.33
IUPAC NameN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide
SMILESNCCCNCCCCNC(=O)CCCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C19H41N7O2/c20-11-8-13-23-12-5-6-15-25-18(28)10-7-9-17(27)24-14-3-1-2-4-16-26-19(21)22/h23H,1-16,20H2,(H,24,27)(H,25,28)(H4,21,22,26)
InChIKeyMCABYHNWRSRWTQ-UHFFFAOYSA-N
XLogP-0.06
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 5-0.06
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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Related Compounds

N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide
CID 10117831
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 9820785
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-fluoropropanediamide
CID 11794710
Heptanamide,7-[(aminoiminomethyl)amino]-N-[2-[[4-[(3-aminopropyl)amino]butyl]amino]-2-oxoethyl]-
CID 13489875
N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)decanamide
CID 10498499
3-[4-(3-aminopropylamino)butylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide
CID 10498567
6-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]hexanamide
CID 10548148
N'-[4-[3-aminopropyl(methyl)amino]butyl]-N-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 10572165
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide
CID 10620132
5-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]pentanamide
CID 10642985
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]butanediamide
CID 10667822
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide
CID 10667823

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide?
The IUPAC name of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide (CID 10548957) is N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide.
What is the SMILES notation for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide?
The canonical SMILES for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide is NCCCNCCCCNC(=O)CCCC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide?
The InChIKey is MCABYHNWRSRWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N7O2/c20-11-8-13-23-12-5-6-15-25-18(28)10-7-9-17(27)24-14-3-1-2-4-16-26-19(21)22/h23H,1-16,20H2,(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]pentanediamide?
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]pentanediamide has a molecular weight of 399.58 g/mol, XLogP of -0.06, 19 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]pentanediamide is sourced from PubChem (CID 10548957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).