2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))

C50H82N6Ni3O24+9 — CID 162137094

IUPAC2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))
SMILESC=C(NC(COCCC(=O)CCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)C(C)(C)C.[Ni+3].[Ni+3].[Ni+3]
InChIInChI=1S/C50H82N6O24.3Ni/c1-33(49(2,3)4)53-50(30-78-21-16-34(57)12-6-5-7-13-35(46(72)73)54(24-40(60)61)25-41(62)63,31-79-22-17-38(58)51-19-10-8-14-36(47(74)75)55(26-42(64)65)27-43(66)67)32-80-23-18-39(59)52-20-11-9-15-37(48(76)77)56(28-44(68)69)29-45(70)71;;;/h35-37,53H,1,5-32H2,2-4H3,(H,51,58)(H,52,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77);;;/q;3*+3
InChIKeyZOWGMGSBIDDILQ-UHFFFAOYSA-N
MW1327.30 g/mol
LogP-0.05
Rot. Bonds51

About 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))

2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+)) (PubChem CID 162137094) has the molecular formula C50H82N6Ni3O24+9 and a molecular weight of 1327.30 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+)).

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))
PubChem CID162137094
Molecular FormulaC50H82N6Ni3O24+9
Molecular Weight1327.30 g/mol
Exact Mass1324.34
IUPAC Name2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))
SMILESC=C(NC(COCCC(=O)CCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)C(C)(C)C.[Ni+3].[Ni+3].[Ni+3]
InChIInChI=1S/C50H82N6O24.3Ni/c1-33(49(2,3)4)53-50(30-78-21-16-34(57)12-6-5-7-13-35(46(72)73)54(24-40(60)61)25-41(62)63,31-79-22-17-38(58)51-19-10-8-14-36(47(74)75)55(26-42(64)65)27-43(66)67)32-80-23-18-39(59)52-20-11-9-15-37(48(76)77)56(28-44(68)69)29-45(70)71;;;/h35-37,53H,1,5-32H2,2-4H3,(H,51,58)(H,52,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77);;;/q;3*+3
InChIKeyZOWGMGSBIDDILQ-UHFFFAOYSA-N
XLogP-0.05
TPSA460.41 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds51
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+)) with MolForge

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Related Compounds

6-[3-[2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(butanoylamino)-3-[3-[[5-carboxy-5-[carboxymethyl-(2-nitroso-2-oxoethyl)amino]pentyl]amino]-3-oxopropoxy]propoxy]propanoylamino]-2-[2-hydroxyprop-2-enyl(2-oxoethyl)amino]hexanoic acid
CID 170232413
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid
CID 157167737
2-[bis(carboxymethyl)amino]-10-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-8-oxodecanoic acid
CID 160948257
2-[bis(carboxymethyl)amino]-6-[(2-hydroxyacetyl)amino]hexanoic acid
CID 176827256
12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
CID 90058979
2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
CID 58939457
8-[3-[2-[2-[2-[3-[3-[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
CID 118440317
8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid
CID 118440203
3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 146548060
2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid
CID 77409520
8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid;8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
CID 161131296

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))?
The IUPAC name of 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+)) (CID 162137094) is 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+)).
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+)) is C=C(NC(COCCC(=O)CCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)(COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)COCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)C(C)(C)C.[Ni+3].[Ni+3].[Ni+3].
What is the InChIKey of 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))?
The InChIKey is ZOWGMGSBIDDILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82N6O24.3Ni/c1-33(49(2,3)4)53-50(30-78-21-16-34(57)12-6-5-7-13-35(46(72)73)54(24-40(60)61)25-41(62)63,31-79-22-17-38(58)51-19-10-8-14-36(47(74)75)55(26-42(64)65)27-43(66)67)32-80-23-18-39(59)52-20-11-9-15-37(48(76)77)56(28-44(68)69)29-45(70)71;;;/h35-37,53H,1,5-32H2,2-4H3,(H,51,58)(H,52,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77);;;/q;3*+3.
What are the key properties of 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+))?
2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+)) has a molecular weight of 1327.30 g/mol, XLogP of -0.05, 51 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-10-[3-[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]-2-[[3-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-3-oxopropoxy]methyl]-2-(3,3-dimethylbut-1-en-2-ylamino)propoxy]-8-oxodecanoic acid;tris(nickel(3+)) is sourced from PubChem (CID 162137094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).