5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one

C46H78N10O9S — CID 90879164

IUPAC5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(C(CCN=C=O)C(C)=O)CCN(CC(C)=O)CC1.CC(=O)CN1CCN(CC(C)=O)CCN(C(CCN=C=S)C(C)=O)CCN(CC(C)=O)CC1
InChIInChI=1S/C23H39N5O5.C23H39N5O4S/c1-19(30)15-25-7-9-26(16-20(2)31)11-13-28(23(22(4)33)5-6-24-18-29)14-12-27(10-8-25)17-21(3)32;1-19(29)15-25-7-9-26(16-20(2)30)11-13-28(23(22(4)32)5-6-24-18-33)14-12-27(10-8-25)17-21(3)31/h2*23H,5-17H2,1-4H3
InChIKeyJCZJKGGFDPYNPN-UHFFFAOYSA-N
MW947.26 g/mol
LogP0.08
Rot. Bonds22

About 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one

5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one (PubChem CID 90879164) has the molecular formula C46H78N10O9S and a molecular weight of 947.26 g/mol. Its IUPAC name is 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one.

Molecular Properties

Compound Name5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one
PubChem CID90879164
Molecular FormulaC46H78N10O9S
Molecular Weight947.26 g/mol
Exact Mass946.57
IUPAC Name5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(C(CCN=C=O)C(C)=O)CCN(CC(C)=O)CC1.CC(=O)CN1CCN(CC(C)=O)CCN(C(CCN=C=S)C(C)=O)CCN(CC(C)=O)CC1
InChIInChI=1S/C23H39N5O5.C23H39N5O4S/c1-19(30)15-25-7-9-26(16-20(2)31)11-13-28(23(22(4)33)5-6-24-18-29)14-12-27(10-8-25)17-21(3)32;1-19(29)15-25-7-9-26(16-20(2)30)11-13-28(23(22(4)32)5-6-24-18-33)14-12-27(10-8-25)17-21(3)31/h2*23H,5-17H2,1-4H3
InChIKeyJCZJKGGFDPYNPN-UHFFFAOYSA-N
XLogP0.08
TPSA204.27 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.26
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one?
The IUPAC name of 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one (CID 90879164) is 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one.
What is the SMILES notation for 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one?
The canonical SMILES for 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one is CC(=O)CN1CCN(CC(C)=O)CCN(C(CCN=C=O)C(C)=O)CCN(CC(C)=O)CC1.CC(=O)CN1CCN(CC(C)=O)CCN(C(CCN=C=S)C(C)=O)CCN(CC(C)=O)CC1.
What is the InChIKey of 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one?
The InChIKey is JCZJKGGFDPYNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O5.C23H39N5O4S/c1-19(30)15-25-7-9-26(16-20(2)31)11-13-28(23(22(4)33)5-6-24-18-29)14-12-27(10-8-25)17-21(3)32;1-19(29)15-25-7-9-26(16-20(2)30)11-13-28(23(22(4)32)5-6-24-18-33)14-12-27(10-8-25)17-21(3)31/h2*23H,5-17H2,1-4H3.
What are the key properties of 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one?
5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one has a molecular weight of 947.26 g/mol, XLogP of 0.08, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one is sourced from PubChem (CID 90879164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).