2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate

C21H30N2NiO9 — CID 21348382

IUPAC2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate
SMILESCC#Cc1ccc(C)c(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1.O.O.[Ni]
InChIInChI=1S/C21H26N2O7.Ni.2H2O/c1-3-6-15-9-8-14(2)16(11-15)20(28)22-10-5-4-7-17(21(29)30)23(12-18(24)25)13-19(26)27;;;/h8-9,11,17H,4-5,7,10,12-13H2,1-2H3,(H,22,28)(H,24,25)(H,26,27)(H,29,30);;2*1H2
InChIKeyRGIHFDVASDEFMU-UHFFFAOYSA-N
MW513.17 g/mol
LogP-0.46
Rot. Bonds12

About 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate

2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate (PubChem CID 21348382) has the molecular formula C21H30N2NiO9 and a molecular weight of 513.17 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate
PubChem CID21348382
Molecular FormulaC21H30N2NiO9
Molecular Weight513.17 g/mol
Exact Mass512.13
IUPAC Name2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate
SMILESCC#Cc1ccc(C)c(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1.O.O.[Ni]
InChIInChI=1S/C21H26N2O7.Ni.2H2O/c1-3-6-15-9-8-14(2)16(11-15)20(28)22-10-5-4-7-17(21(29)30)23(12-18(24)25)13-19(26)27;;;/h8-9,11,17H,4-5,7,10,12-13H2,1-2H3,(H,22,28)(H,24,25)(H,26,27)(H,29,30);;2*1H2
InChIKeyRGIHFDVASDEFMU-UHFFFAOYSA-N
XLogP-0.46
TPSA207.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate (CID 21348382) is 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate is CC#Cc1ccc(C)c(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1.O.O.[Ni].
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate?
The InChIKey is RGIHFDVASDEFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7.Ni.2H2O/c1-3-6-15-9-8-14(2)16(11-15)20(28)22-10-5-4-7-17(21(29)30)23(12-18(24)25)13-19(26)27;;;/h8-9,11,17H,4-5,7,10,12-13H2,1-2H3,(H,22,28)(H,24,25)(H,26,27)(H,29,30);;2*1H2.
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate?
2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate has a molecular weight of 513.17 g/mol, XLogP of -0.46, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[(2-methyl-5-prop-1-ynylbenzoyl)amino]hexanoic acid;nickel;dihydrate is sourced from PubChem (CID 21348382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).