8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid

C76H129ClN16O28 — CID 159511113

IUPAC8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid
SMILESN.NCCc1nnc(-c2nccc(CCC(=O)CCCC(=O)CCCOCCOCCOCCOCCCC(=O)CCC(C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)n2)nn1.O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)CCCOCCOCCOCCOCCCl)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C46H73N11O15.C30H53ClN4O13.H3N/c47-14-12-40-50-52-45(53-51-40)44-48-15-13-35(49-44)8-9-37(59)5-1-4-36(58)6-2-24-69-26-28-71-30-31-72-29-27-70-25-3-7-38(60)10-11-39(46(67)68)57-22-20-55(33-42(63)64)18-16-54(32-41(61)62)17-19-56(21-23-57)34-43(65)66;31-5-15-46-17-19-48-21-20-47-18-16-45-14-1-2-25(36)3-4-26(30(43)44)35-12-10-33(23-28(39)40)8-6-32(22-27(37)38)7-9-34(11-13-35)24-29(41)42;/h13,15,39H,1-12,14,16-34,47H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68);26H,1-24H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);1H3
InChIKeyQEMQTMYUCBECEK-UHFFFAOYSA-N
MW1750.40 g/mol
LogP-1.12
Rot. Bonds64

About 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid

8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid (PubChem CID 159511113) has the molecular formula C76H129ClN16O28 and a molecular weight of 1750.40 g/mol. Its IUPAC name is 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid
PubChem CID159511113
Molecular FormulaC76H129ClN16O28
Molecular Weight1750.40 g/mol
Exact Mass1748.89
IUPAC Name8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid
SMILESN.NCCc1nnc(-c2nccc(CCC(=O)CCCC(=O)CCCOCCOCCOCCOCCCC(=O)CCC(C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)n2)nn1.O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)CCCOCCOCCOCCOCCCl)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C46H73N11O15.C30H53ClN4O13.H3N/c47-14-12-40-50-52-45(53-51-40)44-48-15-13-35(49-44)8-9-37(59)5-1-4-36(58)6-2-24-69-26-28-71-30-31-72-29-27-70-25-3-7-38(60)10-11-39(46(67)68)57-22-20-55(33-42(63)64)18-16-54(32-41(61)62)17-19-56(21-23-57)34-43(65)66;31-5-15-46-17-19-48-21-20-47-18-16-45-14-1-2-25(36)3-4-26(30(43)44)35-12-10-33(23-28(39)40)8-6-32(22-27(37)38)7-9-34(11-13-35)24-29(41)42;/h13,15,39H,1-12,14,16-34,47H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68);26H,1-24H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);1H3
InChIKeyQEMQTMYUCBECEK-UHFFFAOYSA-N
XLogP-1.12
TPSA604.80 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds64
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.40
LogP ≤ 5-1.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid?
The IUPAC name of 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid (CID 159511113) is 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid.
What is the SMILES notation for 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid?
The canonical SMILES for 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid is N.NCCc1nnc(-c2nccc(CCC(=O)CCCC(=O)CCCOCCOCCOCCOCCCC(=O)CCC(C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)n2)nn1.O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)CCCOCCOCCOCCOCCCl)C(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid?
The InChIKey is QEMQTMYUCBECEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73N11O15.C30H53ClN4O13.H3N/c47-14-12-40-50-52-45(53-51-40)44-48-15-13-35(49-44)8-9-37(59)5-1-4-36(58)6-2-24-69-26-28-71-30-31-72-29-27-70-25-3-7-38(60)10-11-39(46(67)68)57-22-20-55(33-42(63)64)18-16-54(32-41(61)62)17-19-56(21-23-57)34-43(65)66;31-5-15-46-17-19-48-21-20-47-18-16-45-14-1-2-25(36)3-4-26(30(43)44)35-12-10-33(23-28(39)40)8-6-32(22-27(37)38)7-9-34(11-13-35)24-29(41)42;/h13,15,39H,1-12,14,16-34,47H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68);26H,1-24H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);1H3.
What are the key properties of 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid?
8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid has a molecular weight of 1750.40 g/mol, XLogP of -1.12, 64 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-[2-[10-[2-[6-(2-aminoethyl)-1,2,4,5-tetrazin-3-yl]pyrimidin-4-yl]-4,8-dioxodecoxy]ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid;azane;8-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoic acid is sourced from PubChem (CID 159511113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).