acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride

C28H61Cl2N7O16 — CID 173056526

IUPACacetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride
SMILESC=C.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCN=C=NCCCN(C)C.Cl.Cl.N.N.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C8H17N3.4C2H4O2.C2H4.2ClH.2H3N/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-4-9-8-10-6-5-7-11(2)3;4*1-2(3)4;1-2;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4-7H2,1-3H3;4*1H3,(H,3,4);1-2H2;2*1H;2*1H3
InChIKeyKICJXJSQYMKCLO-UHFFFAOYSA-N
MW822.73 g/mol
LogP1.39
Rot. Bonds16

About acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride

acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride (PubChem CID 173056526) has the molecular formula C28H61Cl2N7O16 and a molecular weight of 822.73 g/mol. Its IUPAC name is acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound Nameacetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride
PubChem CID173056526
Molecular FormulaC28H61Cl2N7O16
Molecular Weight822.73 g/mol
Exact Mass821.36
IUPAC Nameacetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride
SMILESC=C.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCN=C=NCCCN(C)C.Cl.Cl.N.N.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C8H17N3.4C2H4O2.C2H4.2ClH.2H3N/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-4-9-8-10-6-5-7-11(2)3;4*1-2(3)4;1-2;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4-7H2,1-3H3;4*1H3,(H,3,4);1-2H2;2*1H;2*1H3
InChIKeyKICJXJSQYMKCLO-UHFFFAOYSA-N
XLogP1.39
TPSA402.84 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.73
LogP ≤ 51.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;propan-2-one
CID 158337348
ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 87575427
azane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 174499626
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;silver;hydrochloride
CID 174929426
acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
CID 173039893
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;methylsulfinylmethane
CID 87433592
trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride
CID 174942509
butan-1-ol;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
CID 170171084
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine
CID 86755171
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;N'-hydroxybutanediamide
CID 118455345
N,N-dimethyl-3-(propyliminomethylideneamino)propan-1-amine
CID 11480685
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
CID 158664985

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride?
The IUPAC name of acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride (CID 173056526) is acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride.
What is the SMILES notation for acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride?
The canonical SMILES for acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride is C=C.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCN=C=NCCCN(C)C.Cl.Cl.N.N.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride?
The InChIKey is KICJXJSQYMKCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C8H17N3.4C2H4O2.C2H4.2ClH.2H3N/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-4-9-8-10-6-5-7-11(2)3;4*1-2(3)4;1-2;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4-7H2,1-3H3;4*1H3,(H,3,4);1-2H2;2*1H;2*1H3.
What are the key properties of acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride?
acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride has a molecular weight of 822.73 g/mol, XLogP of 1.39, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 173056526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).