CID 11297515

C68H17NO3 — CID 11297515

IUPAC—
SMILESOCCOCCOCCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1
InChIInChI=1S/C68H17NO3/c70-2-4-72-6-5-71-3-1-69-7-67-63-56-49-37-29-20-11-9-10-12-15(11)24-31(29)39-40-32(24)30-21(12)23-19-14(10)17-16-13(9)18-22(20)35(37)43-41-27(18)25(16)33-34-26(17)28(19)42-44-36(23)38(30)50-52(40)61(60(63)51(39)49)64-57(50)55(44)59-48(42)46(34)53-45(33)47(41)58(54(43)56)65(67)62(53)66(59)68(64,67)8-69/h70H,1-8H2
InChIKeyPQPHBMKXWYPLHG-UHFFFAOYSA-N
MW895.89 g/mol
LogP15.64
Rot. Bonds8

About CID 11297515

CID 11297515 (PubChem CID 11297515) has the molecular formula C68H17NO3 and a molecular weight of 895.89 g/mol.

Molecular Properties

Compound NameCID 11297515
PubChem CID11297515
Molecular FormulaC68H17NO3
Molecular Weight895.89 g/mol
Exact Mass895.12
IUPAC Name—
SMILESOCCOCCOCCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1
InChIInChI=1S/C68H17NO3/c70-2-4-72-6-5-71-3-1-69-7-67-63-56-49-37-29-20-11-9-10-12-15(11)24-31(29)39-40-32(24)30-21(12)23-19-14(10)17-16-13(9)18-22(20)35(37)43-41-27(18)25(16)33-34-26(17)28(19)42-44-36(23)38(30)50-52(40)61(60(63)51(39)49)64-57(50)55(44)59-48(42)46(34)53-45(33)47(41)58(54(43)56)65(67)62(53)66(59)68(64,67)8-69/h70H,1-8H2
InChIKeyPQPHBMKXWYPLHG-UHFFFAOYSA-N
XLogP15.64
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.89
LogP ≤ 515.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11297515?
The IUPAC name of CID 11297515 (CID 11297515) is not available.
What is the SMILES notation for CID 11297515?
The canonical SMILES for CID 11297515 is OCCOCCOCCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1.
What is the InChIKey of CID 11297515?
The InChIKey is PQPHBMKXWYPLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H17NO3/c70-2-4-72-6-5-71-3-1-69-7-67-63-56-49-37-29-20-11-9-10-12-15(11)24-31(29)39-40-32(24)30-21(12)23-19-14(10)17-16-13(9)18-22(20)35(37)43-41-27(18)25(16)33-34-26(17)28(19)42-44-36(23)38(30)50-52(40)61(60(63)51(39)49)64-57(50)55(44)59-48(42)46(34)53-45(33)47(41)58(54(43)56)65(67)62(53)66(59)68(64,67)8-69/h70H,1-8H2.
What are the key properties of CID 11297515?
CID 11297515 has a molecular weight of 895.89 g/mol, XLogP of 15.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11297515 is sourced from PubChem (CID 11297515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).