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

C19H41N7O4 — CID 10526684

IUPACN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
SMILESNCCCNCCCCNC(=O)C(CO)(CO)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C19H41N7O4/c20-8-7-10-23-9-5-6-12-25-17(30)19(14-27,15-28)16(29)24-11-3-1-2-4-13-26-18(21)22/h23,27-28H,1-15,20H2,(H,24,29)(H,25,30)(H4,21,22,26)
InChIKeyFTPHPQMTHUIEGL-UHFFFAOYSA-N
MW431.58 g/mol
LogP-2.26
Rot. Bonds19

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

N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide (PubChem CID 10526684) has the molecular formula C19H41N7O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide.

Molecular Properties

Compound NameN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
PubChem CID10526684
Molecular FormulaC19H41N7O4
Molecular Weight431.58 g/mol
Exact Mass431.32
IUPAC NameN-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
SMILESNCCCNCCCCNC(=O)C(CO)(CO)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C19H41N7O4/c20-8-7-10-23-9-5-6-12-25-17(30)19(14-27,15-28)16(29)24-11-3-1-2-4-13-26-18(21)22/h23,27-28H,1-15,20H2,(H,24,29)(H,25,30)(H4,21,22,26)
InChIKeyFTPHPQMTHUIEGL-UHFFFAOYSA-N
XLogP-2.26
TPSA201.11 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 5-2.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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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Related Compounds

(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
CID 56651909
2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 19000114
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245
tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10771241
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
CID 14801246
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
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
2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
CID 173317858

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide?
The IUPAC name of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide (CID 10526684) is N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide.
What is the SMILES notation for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide?
The canonical SMILES for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide is NCCCNCCCCNC(=O)C(CO)(CO)C(=O)NCCCCCCN=C(N)N.
What is the InChIKey of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide?
The InChIKey is FTPHPQMTHUIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N7O4/c20-8-7-10-23-9-5-6-12-25-17(30)19(14-27,15-28)16(29)24-11-3-1-2-4-13-26-18(21)22/h23,27-28H,1-15,20H2,(H,24,29)(H,25,30)(H4,21,22,26).
What are the key properties of N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide?
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide has a molecular weight of 431.58 g/mol, XLogP of -2.26, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide is sourced from PubChem (CID 10526684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).