6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane

C108H156N16O18 — CID 157423029

IUPAC6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane
SMILESCCC.CCC.CCC(=O)C(CCCCN=C=O)OC#N.CCCCC/C=C\C1C(CCCCCCCCN=C=O)C=CC(CCCCC)C1CCCCCCCCN=C=O.N#COCCCCC(N=C=O)C(=O)CCN=C=O.N#COCCCCCC/N=c1\oc(=O)n(CCCCCCN=C=O)c(=O)n1CCCCCCN=C=O.O=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1
InChIInChI=1S/C36H62N2O2.C24H36N6O6.C11H13N3O4.C10H14N2O3.3C7H5NO.2C3H8/c1-3-5-7-12-19-25-36-34(24-18-13-8-10-15-21-29-37-31-39)28-27-33(23-17-6-4-2)35(36)26-20-14-9-11-16-22-30-38-32-40;25-19-35-18-12-6-3-9-15-28-22-29(16-10-4-1-7-13-26-20-31)23(33)30(24(34)36-22)17-11-5-2-8-14-27-21-32;12-7-18-6-2-1-3-10(14-9-16)11(17)4-5-13-8-15;1-2-9(14)10(15-7-11)5-3-4-6-12-8-13;3*9-6-8-7-4-2-1-3-5-7;2*1-3-2/h19,25,27-28,33-36H,3-18,20-24,26,29-30H2,1-2H3;1-18H2;10H,1-6H2;10H,2-6H2,1H3;3*1-5H;2*3H2,1-2H3/b25-19-;28-22-;;;;;;;
InChIKeyBPQDKTCGRWUSMF-XYMDSGRJSA-N
MW1966.53 g/mol
LogP23.01
Rot. Bonds69

About 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane

6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane (PubChem CID 157423029) has the molecular formula C108H156N16O18 and a molecular weight of 1966.53 g/mol. Its IUPAC name is 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane.

Molecular Properties

Compound Name6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane
PubChem CID157423029
Molecular FormulaC108H156N16O18
Molecular Weight1966.53 g/mol
Exact Mass1965.18
IUPAC Name6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane
SMILESCCC.CCC.CCC(=O)C(CCCCN=C=O)OC#N.CCCCC/C=C\C1C(CCCCCCCCN=C=O)C=CC(CCCCC)C1CCCCCCCCN=C=O.N#COCCCCC(N=C=O)C(=O)CCN=C=O.N#COCCCCCC/N=c1\oc(=O)n(CCCCCCN=C=O)c(=O)n1CCCCCCN=C=O.O=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1
InChIInChI=1S/C36H62N2O2.C24H36N6O6.C11H13N3O4.C10H14N2O3.3C7H5NO.2C3H8/c1-3-5-7-12-19-25-36-34(24-18-13-8-10-15-21-29-37-31-39)28-27-33(23-17-6-4-2)35(36)26-20-14-9-11-16-22-30-38-32-40;25-19-35-18-12-6-3-9-15-28-22-29(16-10-4-1-7-13-26-20-31)23(33)30(24(34)36-22)17-11-5-2-8-14-27-21-32;12-7-18-6-2-1-3-10(14-9-16)11(17)4-5-13-8-15;1-2-9(14)10(15-7-11)5-3-4-6-12-8-13;3*9-6-8-7-4-2-1-3-5-7;2*1-3-2/h19,25,27-28,33-36H,3-18,20-24,26,29-30H2,1-2H3;1-18H2;10H,1-6H2;10H,2-6H2,1H3;3*1-5H;2*3H2,1-2H3/b25-19-;28-22-;;;;;;;
InChIKeyBPQDKTCGRWUSMF-XYMDSGRJSA-N
XLogP23.01
TPSA497.00 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds69
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001966.53
LogP ≤ 523.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane with MolForge

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Related Compounds

8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
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9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 59381449
N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid
CID 158716348
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide
CID 67474576
3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene
CID 59687713
2-cyanatooctanoic acid
CID 146513999
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
CID 161340665
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane?
The IUPAC name of 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane (CID 157423029) is 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane.
What is the SMILES notation for 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane?
The canonical SMILES for 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane is CCC.CCC.CCC(=O)C(CCCCN=C=O)OC#N.CCCCC/C=C\C1C(CCCCCCCCN=C=O)C=CC(CCCCC)C1CCCCCCCCN=C=O.N#COCCCCC(N=C=O)C(=O)CCN=C=O.N#COCCCCCC/N=c1\oc(=O)n(CCCCCCN=C=O)c(=O)n1CCCCCCN=C=O.O=C=Nc1ccccc1.O=C=Nc1ccccc1.O=C=Nc1ccccc1.
What is the InChIKey of 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane?
The InChIKey is BPQDKTCGRWUSMF-XYMDSGRJSA-N. The full InChI is InChI=1S/C36H62N2O2.C24H36N6O6.C11H13N3O4.C10H14N2O3.3C7H5NO.2C3H8/c1-3-5-7-12-19-25-36-34(24-18-13-8-10-15-21-29-37-31-39)28-27-33(23-17-6-4-2)35(36)26-20-14-9-11-16-22-30-38-32-40;25-19-35-18-12-6-3-9-15-28-22-29(16-10-4-1-7-13-26-20-31)23(33)30(24(34)36-22)17-11-5-2-8-14-27-21-32;12-7-18-6-2-1-3-10(14-9-16)11(17)4-5-13-8-15;1-2-9(14)10(15-7-11)5-3-4-6-12-8-13;3*9-6-8-7-4-2-1-3-5-7;2*1-3-2/h19,25,27-28,33-36H,3-18,20-24,26,29-30H2,1-2H3;1-18H2;10H,1-6H2;10H,2-6H2,1H3;3*1-5H;2*3H2,1-2H3/b25-19-;28-22-;;;;;;;.
What are the key properties of 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane?
6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane has a molecular weight of 1966.53 g/mol, XLogP of 23.01, 69 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(6-isocyanatohexyl)-4,6-dioxo-1,3,5-oxadiazinan-2-ylidene]amino]hexyl cyanate;(5,8-diisocyanato-6-oxooctyl) cyanate;4-[(Z)-hept-1-enyl]-3,5-bis(8-isocyanatooctyl)-6-pentylcyclohexene;isocyanatobenzene;(8-isocyanato-3-oxooctan-4-yl) cyanate;propane is sourced from PubChem (CID 157423029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).