2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride

C15H30Cl3N7O5 — CID 171364490

IUPAC2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.[N-]=[N+]=NCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N7O5.3ClH/c16-19-18-3-1-2-17-13(23)10-20-4-6-21(11-14(24)25)8-9-22(7-5-20)12-15(26)27;;;/h1-12H2,(H,17,23)(H,24,25)(H,26,27);3*1H
InChIKeyXRNJFELVPDEOEW-UHFFFAOYSA-N
MW494.81 g/mol
LogP0.16
Rot. Bonds10

About 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride

2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride (PubChem CID 171364490) has the molecular formula C15H30Cl3N7O5 and a molecular weight of 494.81 g/mol. Its IUPAC name is 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
PubChem CID171364490
Molecular FormulaC15H30Cl3N7O5
Molecular Weight494.81 g/mol
Exact Mass493.14
IUPAC Name2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.[N-]=[N+]=NCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N7O5.3ClH/c16-19-18-3-1-2-17-13(23)10-20-4-6-21(11-14(24)25)8-9-22(7-5-20)12-15(26)27;;;/h1-12H2,(H,17,23)(H,24,25)(H,26,27);3*1H
InChIKeyXRNJFELVPDEOEW-UHFFFAOYSA-N
XLogP0.16
TPSA162.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.81
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide
CID 159982769
2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170919570
2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 159478410
2-[4,7-bis(carboxymethyl)-10-[2-[3-(methylamino)propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159956923
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457655
N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide
CID 166942045
(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 177035728
6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 122205584
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457689

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride?
The IUPAC name of 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride (CID 171364490) is 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride.
What is the SMILES notation for 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride?
The canonical SMILES for 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride is Cl.Cl.Cl.[N-]=[N+]=NCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride?
The InChIKey is XRNJFELVPDEOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O5.3ClH/c16-19-18-3-1-2-17-13(23)10-20-4-6-21(11-14(24)25)8-9-22(7-5-20)12-15(26)27;;;/h1-12H2,(H,17,23)(H,24,25)(H,26,27);3*1H.
What are the key properties of 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride?
2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride has a molecular weight of 494.81 g/mol, XLogP of 0.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride is sourced from PubChem (CID 171364490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).