tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate

C34H56N6Na4O12 — CID 169006504

IUPACtetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate
SMILESO=C([O-])CCCCCNC(=O)CN(CCN(CC(=O)NCCCCCC(=O)[O-])CC(=O)NCCCCCC(=O)[O-])CC(=O)NCCCCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H60N6O12.4Na/c41-27(35-17-9-1-5-13-31(45)46)23-39(24-28(42)36-18-10-2-6-14-32(47)48)21-22-40(25-29(43)37-19-11-3-7-15-33(49)50)26-30(44)38-20-12-4-8-16-34(51)52;;;;/h1-26H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);;;;/q;4*+1/p-4
InChIKeyPXGPGWDOHZFJGG-UHFFFAOYSA-J
MW832.81 g/mol
LogP-16.69
Rot. Bonds35

About tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate

tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 169006504) has the molecular formula C34H56N6Na4O12 and a molecular weight of 832.81 g/mol. Its IUPAC name is tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

Compound Nametetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate
PubChem CID169006504
Molecular FormulaC34H56N6Na4O12
Molecular Weight832.81 g/mol
Exact Mass832.35
IUPAC Nametetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate
SMILESO=C([O-])CCCCCNC(=O)CN(CCN(CC(=O)NCCCCCC(=O)[O-])CC(=O)NCCCCCC(=O)[O-])CC(=O)NCCCCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H60N6O12.4Na/c41-27(35-17-9-1-5-13-31(45)46)23-39(24-28(42)36-18-10-2-6-14-32(47)48)21-22-40(25-29(43)37-19-11-3-7-15-33(49)50)26-30(44)38-20-12-4-8-16-34(51)52;;;;/h1-26H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);;;;/q;4*+1/p-4
InChIKeyPXGPGWDOHZFJGG-UHFFFAOYSA-J
XLogP-16.69
TPSA283.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.81
LogP ≤ 5-16.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate with MolForge

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Related Compounds

sodium 6-[(2-chloroacetyl)amino]hexanoate
CID 159036987
2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 161254591
2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
CID 58283801
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
disodium;undecanedioate
CID 15107599
2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-(2-oxopentadecylamino)ethyl]amino]-N-dodecylacetamide
CID 161096659
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
2-[2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethylamino]ethyl-[2-(dodecylamino)-2-oxoethyl]amino]-N-decylacetamide
CID 118180371
tridecanedioate
CID 6994474
N-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethyl]-3-[2-[[3-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanamide
CID 170086567
CID 168891726
CID 168891726
2-[2-[2-[bis[2-(dodecylamino)-2-oxoethyl]amino]ethylamino]ethyl-propylamino]-N-dodecylacetamide
CID 138548504

Frequently Asked Questions

What is the IUPAC name of tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate?
The IUPAC name of tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 169006504) is tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate.
What is the SMILES notation for tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate?
The canonical SMILES for tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate is O=C([O-])CCCCCNC(=O)CN(CCN(CC(=O)NCCCCCC(=O)[O-])CC(=O)NCCCCCC(=O)[O-])CC(=O)NCCCCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate?
The InChIKey is PXGPGWDOHZFJGG-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H60N6O12.4Na/c41-27(35-17-9-1-5-13-31(45)46)23-39(24-28(42)36-18-10-2-6-14-32(47)48)21-22-40(25-29(43)37-19-11-3-7-15-33(49)50)26-30(44)38-20-12-4-8-16-34(51)52;;;;/h1-26H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate?
tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 832.81 g/mol, XLogP of -16.69, 35 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 169006504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).