2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione

C24H38N5O5+ — CID 21339210

IUPAC2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
SMILESCCCCCCCN1C(=O)N(CCCCCCN=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C24H38N5O5/c1-2-3-4-6-11-16-27-22(32)28(17-12-7-5-10-15-25-19-30)24(34)29(23(27)33)18-13-8-9-14-21(29)26-20-31/h21H,2-18H2,1H3/q+1
InChIKeyNXOPUXKQORXALL-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.88
Rot. Bonds14

About 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione

2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione (PubChem CID 21339210) has the molecular formula C24H38N5O5+ and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione.

Molecular Properties

Compound Name2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
PubChem CID21339210
Molecular FormulaC24H38N5O5+
Molecular Weight476.60 g/mol
Exact Mass476.29
IUPAC Name2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
SMILESCCCCCCCN1C(=O)N(CCCCCCN=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C24H38N5O5/c1-2-3-4-6-11-16-27-22(32)28(17-12-7-5-10-15-25-19-30)24(34)29(23(27)33)18-13-8-9-14-21(29)26-20-31/h21H,2-18H2,1H3/q+1
InChIKeyNXOPUXKQORXALL-UHFFFAOYSA-N
XLogP4.88
TPSA116.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tris(6-isocyanatohexyl)isocyanurate
CID 77411
7-Isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
CID 20603787
6,15,23-Triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione
CID 20609498
1,3-Bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 20697109
7-Isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
CID 21131229
1,3,5-Tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CID 22186244
6,10-Diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione
CID 22892424
1-(6-Isocyanatohexyl)-3-(isocyanatomethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 22961572
1,1,3-Tris(6-isocyanatohexyl)-1,3,5-triazinan-1-ium-2,4,6-trione
CID 53647824
1,3-Bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 54294096
3-Heptylimino-7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,5-dione
CID 57736031
1-(1-Isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 58142844

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The IUPAC name of 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione (CID 21339210) is 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione.
What is the SMILES notation for 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The canonical SMILES for 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione is CCCCCCCN1C(=O)N(CCCCCCN=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O.
What is the InChIKey of 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The InChIKey is NXOPUXKQORXALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N5O5/c1-2-3-4-6-11-16-27-22(32)28(17-12-7-5-10-15-25-19-30)24(34)29(23(27)33)18-13-8-9-14-21(29)26-20-31/h21H,2-18H2,1H3/q+1.
What are the key properties of 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione has a molecular weight of 476.60 g/mol, XLogP of 4.88, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione is sourced from PubChem (CID 21339210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).