octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate

C30H54N6O6 — CID 23105060

IUPACoctan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCCC(CC)OC(=O)Nc1nc(NC(=O)OC(CC)CCCCC)nc(NC(=O)OC(CC)CCCCC)n1
InChIInChI=1S/C30H54N6O6/c1-7-13-16-19-22(10-4)40-28(37)34-25-31-26(35-29(38)41-23(11-5)20-17-14-8-2)33-27(32-25)36-30(39)42-24(12-6)21-18-15-9-3/h22-24H,7-21H2,1-6H3,(H3,31,32,33,34,35,36,37,38,39)
InChIKeyHOIUIYIGDAPUAK-UHFFFAOYSA-N
MW594.80 g/mol
LogP8.59
Rot. Bonds21

About octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate

octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (PubChem CID 23105060) has the molecular formula C30H54N6O6 and a molecular weight of 594.80 g/mol. Its IUPAC name is octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Nameoctan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
PubChem CID23105060
Molecular FormulaC30H54N6O6
Molecular Weight594.80 g/mol
Exact Mass594.41
IUPAC Nameoctan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate
SMILESCCCCCC(CC)OC(=O)Nc1nc(NC(=O)OC(CC)CCCCC)nc(NC(=O)OC(CC)CCCCC)n1
InChIInChI=1S/C30H54N6O6/c1-7-13-16-19-22(10-4)40-28(37)34-25-31-26(35-29(38)41-23(11-5)20-17-14-8-2)33-27(32-25)36-30(39)42-24(12-6)21-18-15-9-3/h22-24H,7-21H2,1-6H3,(H3,31,32,33,34,35,36,37,38,39)
InChIKeyHOIUIYIGDAPUAK-UHFFFAOYSA-N
XLogP8.59
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate (CID 23105060) is octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is CCCCCC(CC)OC(=O)Nc1nc(NC(=O)OC(CC)CCCCC)nc(NC(=O)OC(CC)CCCCC)n1.
What is the InChIKey of octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
The InChIKey is HOIUIYIGDAPUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N6O6/c1-7-13-16-19-22(10-4)40-28(37)34-25-31-26(35-29(38)41-23(11-5)20-17-14-8-2)33-27(32-25)36-30(39)42-24(12-6)21-18-15-9-3/h22-24H,7-21H2,1-6H3,(H3,31,32,33,34,35,36,37,38,39).
What are the key properties of octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate?
octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate has a molecular weight of 594.80 g/mol, XLogP of 8.59, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl N-[4,6-bis(octan-3-yloxycarbonylamino)-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 23105060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).