N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid

C15H29N5O5 — CID 175074956

IUPACN'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid
SMILESNCCNCCNCCNCCN.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H23N5.C7H6O5/c9-1-3-11-5-7-13-8-6-12-4-2-10;8-4-1-3(7(11)12)2-5(9)6(4)10/h11-13H,1-10H2;1-2,8-10H,(H,11,12)
InChIKeyVNWWANNHVOQMHB-UHFFFAOYSA-N
MW359.43 g/mol
LogP-1.83
Rot. Bonds11

About N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid

N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid (PubChem CID 175074956) has the molecular formula C15H29N5O5 and a molecular weight of 359.43 g/mol. Its IUPAC name is N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound NameN'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid
PubChem CID175074956
Molecular FormulaC15H29N5O5
Molecular Weight359.43 g/mol
Exact Mass359.22
IUPAC NameN'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid
SMILESNCCNCCNCCNCCN.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H23N5.C7H6O5/c9-1-3-11-5-7-13-8-6-12-4-2-10;8-4-1-3(7(11)12)2-5(9)6(4)10/h11-13H,1-10H2;1-2,8-10H,(H,11,12)
InChIKeyVNWWANNHVOQMHB-UHFFFAOYSA-N
XLogP-1.83
TPSA186.12 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 5-1.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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bismuthane;copper;3,4,5-trihydroxybenzoic acid
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CID 173027938
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CID 158173045

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid?
The IUPAC name of N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid (CID 175074956) is N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid is NCCNCCNCCNCCN.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid?
The InChIKey is VNWWANNHVOQMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H23N5.C7H6O5/c9-1-3-11-5-7-13-8-6-12-4-2-10;8-4-1-3(7(11)12)2-5(9)6(4)10/h11-13H,1-10H2;1-2,8-10H,(H,11,12).
What are the key properties of N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid?
N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid has a molecular weight of 359.43 g/mol, XLogP of -1.83, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 175074956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).