[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride

C17H40Cl3N7O3 — CID 122129926

IUPAC[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
SMILESCl.Cl.Cl.NCCCNCCCCNC(=O)OCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H37N7O3.3ClH/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20;;;/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23);3*1H
InChIKeyROUJFTXNBSKUBV-UHFFFAOYSA-N
MW496.91 g/mol
LogP0.65
Rot. Bonds17

About [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride

[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride (PubChem CID 122129926) has the molecular formula C17H40Cl3N7O3 and a molecular weight of 496.91 g/mol. Its IUPAC name is [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride.

Molecular Properties

Compound Name[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
PubChem CID122129926
Molecular FormulaC17H40Cl3N7O3
Molecular Weight496.91 g/mol
Exact Mass495.23
IUPAC Name[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
SMILESCl.Cl.Cl.NCCCNCCCCNC(=O)OCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H37N7O3.3ClH/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20;;;/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23);3*1H
InChIKeyROUJFTXNBSKUBV-UHFFFAOYSA-N
XLogP0.65
TPSA169.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
CID 56651909
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
CID 10526684
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
CID 14801246
2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 19000114
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
CID 15170094
N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
CID 54585484
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
N-[2-(2-aminoethoxy)ethyl]-5-(diaminomethylideneamino)pentanamide
CID 144951076

Frequently Asked Questions

What is the IUPAC name of [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride?
The IUPAC name of [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride (CID 122129926) is [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride.
What is the SMILES notation for [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride?
The canonical SMILES for [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride is Cl.Cl.Cl.NCCCNCCCCNC(=O)OCC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride?
The InChIKey is ROUJFTXNBSKUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N7O3.3ClH/c18-8-7-10-21-9-5-6-13-24-17(26)27-14-15(25)22-11-3-1-2-4-12-23-16(19)20;;;/h21H,1-14,18H2,(H,22,25)(H,24,26)(H4,19,20,23);3*1H.
What are the key properties of [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride?
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride has a molecular weight of 496.91 g/mol, XLogP of 0.65, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride is sourced from PubChem (CID 122129926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).