3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile

C46H83N2O4P — CID 122581116

IUPAC3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile
SMILESCc1c(C)c2c(c(C)c1OCCCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C46H83N2O4P/c1-35(2)23-19-24-38(7)25-20-26-39(8)27-21-29-46(12)30-28-43-42(11)44(40(9)41(10)45(43)52-46)49-32-17-15-13-14-16-18-33-50-53(51-34-22-31-47)48(36(3)4)37(5)6/h35-39H,13-30,32-34H2,1-12H3/t38-,39-,46-,53?/m1/s1
InChIKeyXMYRDDZYHDSHBJ-VWWYJKIISA-N
MW759.15 g/mol
LogP14.15
Rot. Bonds29

About 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile (PubChem CID 122581116) has the molecular formula C46H83N2O4P and a molecular weight of 759.15 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile
PubChem CID122581116
Molecular FormulaC46H83N2O4P
Molecular Weight759.15 g/mol
Exact Mass758.61
IUPAC Name3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile
SMILESCc1c(C)c2c(c(C)c1OCCCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C46H83N2O4P/c1-35(2)23-19-24-38(7)25-20-26-39(8)27-21-29-46(12)30-28-43-42(11)44(40(9)41(10)45(43)52-46)49-32-17-15-13-14-16-18-33-50-53(51-34-22-31-47)48(36(3)4)37(5)6/h35-39H,13-30,32-34H2,1-12H3/t38-,39-,46-,53?/m1/s1
InChIKeyXMYRDDZYHDSHBJ-VWWYJKIISA-N
XLogP14.15
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.15
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile (CID 122581116) is 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile is Cc1c(C)c2c(c(C)c1OCCCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile?
The InChIKey is XMYRDDZYHDSHBJ-VWWYJKIISA-N. The full InChI is InChI=1S/C46H83N2O4P/c1-35(2)23-19-24-38(7)25-20-26-39(8)27-21-29-46(12)30-28-43-42(11)44(40(9)41(10)45(43)52-46)49-32-17-15-13-14-16-18-33-50-53(51-34-22-31-47)48(36(3)4)37(5)6/h35-39H,13-30,32-34H2,1-12H3/t38-,39-,46-,53?/m1/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile has a molecular weight of 759.15 g/mol, XLogP of 14.15, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[8-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]octoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 122581116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).