N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine

C38H67N2O3P — CID 140742732

IUPACN-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[C-]#[N+]CCOP(Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)N(C(C)C)C(C)C
InChIInChI=1S/C38H67N2O3P/c1-27(2)17-14-18-30(7)19-15-20-31(8)21-16-23-38(12)24-22-35-34(11)36(32(9)33(10)37(35)42-38)43-44(41-26-25-39-13)40(28(3)4)29(5)6/h27-31H,14-26H2,1-12H3/t30-,31-,38-,44?/m1/s1
InChIKeyOUJFYYOGCVOYJX-AZUOTHFXSA-N
MW630.94 g/mol
LogP11.80
Rot. Bonds20

About N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine

N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 140742732) has the molecular formula C38H67N2O3P and a molecular weight of 630.94 g/mol. Its IUPAC name is N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine
PubChem CID140742732
Molecular FormulaC38H67N2O3P
Molecular Weight630.94 g/mol
Exact Mass630.49
IUPAC NameN-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[C-]#[N+]CCOP(Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)N(C(C)C)C(C)C
InChIInChI=1S/C38H67N2O3P/c1-27(2)17-14-18-30(7)19-15-20-31(8)21-16-23-38(12)24-22-35-34(11)36(32(9)33(10)37(35)42-38)43-44(41-26-25-39-13)40(28(3)4)29(5)6/h27-31H,14-26H2,1-12H3/t30-,31-,38-,44?/m1/s1
InChIKeyOUJFYYOGCVOYJX-AZUOTHFXSA-N
XLogP11.80
TPSA35.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.94
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine (CID 140742732) is N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine is [C-]#[N+]CCOP(Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)N(C(C)C)C(C)C.
What is the InChIKey of N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is OUJFYYOGCVOYJX-AZUOTHFXSA-N. The full InChI is InChI=1S/C38H67N2O3P/c1-27(2)17-14-18-30(7)19-15-20-31(8)21-16-23-38(12)24-22-35-34(11)36(32(9)33(10)37(35)42-38)43-44(41-26-25-39-13)40(28(3)4)29(5)6/h27-31H,14-26H2,1-12H3/t30-,31-,38-,44?/m1/s1.
What are the key properties of N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine?
N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 630.94 g/mol, XLogP of 11.80, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 140742732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).