1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide

C28H58N2O8P2 — CID 131877973

IUPAC1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide
SMILESCC(C)CCOP(=O)(OCCC(C)C)C(=O)NCCCCCCNC(=O)P(=O)(OCCC(C)C)OCCC(C)C
InChIInChI=1S/C28H58N2O8P2/c1-23(2)13-19-35-39(33,36-20-14-24(3)4)27(31)29-17-11-9-10-12-18-30-28(32)40(34,37-21-15-25(5)6)38-22-16-26(7)8/h23-26H,9-22H2,1-8H3,(H,29,31)(H,30,32)
InChIKeyIMFQDPCPYOSWME-UHFFFAOYSA-N
MW612.73 g/mol
LogP8.60
Rot. Bonds25

About 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide

1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide (PubChem CID 131877973) has the molecular formula C28H58N2O8P2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide.

Molecular Properties

Compound Name1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide
PubChem CID131877973
Molecular FormulaC28H58N2O8P2
Molecular Weight612.73 g/mol
Exact Mass612.37
IUPAC Name1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide
SMILESCC(C)CCOP(=O)(OCCC(C)C)C(=O)NCCCCCCNC(=O)P(=O)(OCCC(C)C)OCCC(C)C
InChIInChI=1S/C28H58N2O8P2/c1-23(2)13-19-35-39(33,36-20-14-24(3)4)27(31)29-17-11-9-10-12-18-30-28(32)40(34,37-21-15-25(5)6)38-22-16-26(7)8/h23-26H,9-22H2,1-8H3,(H,29,31)(H,30,32)
InChIKeyIMFQDPCPYOSWME-UHFFFAOYSA-N
XLogP8.60
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide?
The IUPAC name of 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide (CID 131877973) is 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide.
What is the SMILES notation for 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide?
The canonical SMILES for 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide is CC(C)CCOP(=O)(OCCC(C)C)C(=O)NCCCCCCNC(=O)P(=O)(OCCC(C)C)OCCC(C)C.
What is the InChIKey of 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide?
The InChIKey is IMFQDPCPYOSWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O8P2/c1-23(2)13-19-35-39(33,36-20-14-24(3)4)27(31)29-17-11-9-10-12-18-30-28(32)40(34,37-21-15-25(5)6)38-22-16-26(7)8/h23-26H,9-22H2,1-8H3,(H,29,31)(H,30,32).
What are the key properties of 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide?
1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide has a molecular weight of 612.73 g/mol, XLogP of 8.60, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-methylbutoxy)phosphoryl]-N-[6-[bis(3-methylbutoxy)phosphorylcarbonylamino]hexyl]formamide is sourced from PubChem (CID 131877973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).