2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile

C30H42N6O5 — CID 87168153

IUPAC2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Cn2c(=O)n(CC3CCC(CN=C=O)CC3)c(=O)n(CC3CCC(CN=C=O)CC3)c2=O)CC1
InChIInChI=1S/C30H42N6O5/c31-14-13-22-1-7-25(8-2-22)17-34-28(39)35(18-26-9-3-23(4-10-26)15-32-20-37)30(41)36(29(34)40)19-27-11-5-24(6-12-27)16-33-21-38/h22-27H,1-13,15-19H2
InChIKeyNZVTYVKXTXAIDU-UHFFFAOYSA-N
MW566.70 g/mol
LogP3.18
Rot. Bonds11

About 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile

2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile (PubChem CID 87168153) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile
PubChem CID87168153
Molecular FormulaC30H42N6O5
Molecular Weight566.70 g/mol
Exact Mass566.32
IUPAC Name2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Cn2c(=O)n(CC3CCC(CN=C=O)CC3)c(=O)n(CC3CCC(CN=C=O)CC3)c2=O)CC1
InChIInChI=1S/C30H42N6O5/c31-14-13-22-1-7-25(8-2-22)17-34-28(39)35(18-26-9-3-23(4-10-26)15-32-20-37)30(41)36(29(34)40)19-27-11-5-24(6-12-27)16-33-21-38/h22-27H,1-13,15-19H2
InChIKeyNZVTYVKXTXAIDU-UHFFFAOYSA-N
XLogP3.18
TPSA148.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile (CID 87168153) is 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile is N#CCC1CCC(Cn2c(=O)n(CC3CCC(CN=C=O)CC3)c(=O)n(CC3CCC(CN=C=O)CC3)c2=O)CC1.
What is the InChIKey of 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile?
The InChIKey is NZVTYVKXTXAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O5/c31-14-13-22-1-7-25(8-2-22)17-34-28(39)35(18-26-9-3-23(4-10-26)15-32-20-37)30(41)36(29(34)40)19-27-11-5-24(6-12-27)16-33-21-38/h22-27H,1-13,15-19H2.
What are the key properties of 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile?
2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile has a molecular weight of 566.70 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]acetonitrile is sourced from PubChem (CID 87168153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).