CID 53324398

C78H54Cl4N4O4 — CID 53324398

IUPAC—
SMILESC[N+]1(CCOCCOCCN)CC23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c%22c%22c%20c(c%15%19)c%13c(c%129)c%22c86)C5C5C6c8c9c(c-%17c%12c8C5C%23C%21C%12%18)C5c8c-9c(c2c-%10c8C%112C[N+](C)(CCOCCOCCN)CC%142C%165)C46)C73C1.Cl.Cl.[Cl-].[Cl-]
InChIInChI=1S/C78H52N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-53-43-32-23-19-20-22-27-21(19)28-25-30(23)38(43)49-41-34(25)45-36(28)47-40(27)48-37-29(22)26-31-24(20)33(32)44-39(31)50-42-35(26)46(37)58-62-52(42)64(60(50)68(75)54(44)53)74-66-65-71-61(51(41)63(59(49)67)73(65)78(74,75)18-81)57(45)69-55(47)56(48)70(58)77(72(62)66)17-82(2,16-76(69,71)77)6-10-86-14-12-84-8-4-80;;;;/h19,21,23,28,36,45,47,57,59,67H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2
InChIKeyIZULQRXVXUQWBF-UHFFFAOYSA-L
MW1253.13 g/mol
LogP6.05
Rot. Bonds16

About CID 53324398

CID 53324398 (PubChem CID 53324398) has the molecular formula C78H54Cl4N4O4 and a molecular weight of 1253.13 g/mol.

Molecular Properties

Compound NameCID 53324398
PubChem CID53324398
Molecular FormulaC78H54Cl4N4O4
Molecular Weight1253.13 g/mol
Exact Mass1250.29
IUPAC Name—
SMILESC[N+]1(CCOCCOCCN)CC23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c%22c%22c%20c(c%15%19)c%13c(c%129)c%22c86)C5C5C6c8c9c(c-%17c%12c8C5C%23C%21C%12%18)C5c8c-9c(c2c-%10c8C%112C[N+](C)(CCOCCOCCN)CC%142C%165)C46)C73C1.Cl.Cl.[Cl-].[Cl-]
InChIInChI=1S/C78H52N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-53-43-32-23-19-20-22-27-21(19)28-25-30(23)38(43)49-41-34(25)45-36(28)47-40(27)48-37-29(22)26-31-24(20)33(32)44-39(31)50-42-35(26)46(37)58-62-52(42)64(60(50)68(75)54(44)53)74-66-65-71-61(51(41)63(59(49)67)73(65)78(74,75)18-81)57(45)69-55(47)56(48)70(58)77(72(62)66)17-82(2,16-76(69,71)77)6-10-86-14-12-84-8-4-80;;;;/h19,21,23,28,36,45,47,57,59,67H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2
InChIKeyIZULQRXVXUQWBF-UHFFFAOYSA-L
XLogP6.05
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.13
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53324398?
The IUPAC name of CID 53324398 (CID 53324398) is not available.
What is the SMILES notation for CID 53324398?
The canonical SMILES for CID 53324398 is C[N+]1(CCOCCOCCN)CC23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c%22c%22c%20c(c%15%19)c%13c(c%129)c%22c86)C5C5C6c8c9c(c-%17c%12c8C5C%23C%21C%12%18)C5c8c-9c(c2c-%10c8C%112C[N+](C)(CCOCCOCCN)CC%142C%165)C46)C73C1.Cl.Cl.[Cl-].[Cl-].
What is the InChIKey of CID 53324398?
The InChIKey is IZULQRXVXUQWBF-UHFFFAOYSA-L. The full InChI is InChI=1S/C78H52N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-53-43-32-23-19-20-22-27-21(19)28-25-30(23)38(43)49-41-34(25)45-36(28)47-40(27)48-37-29(22)26-31-24(20)33(32)44-39(31)50-42-35(26)46(37)58-62-52(42)64(60(50)68(75)54(44)53)74-66-65-71-61(51(41)63(59(49)67)73(65)78(74,75)18-81)57(45)69-55(47)56(48)70(58)77(72(62)66)17-82(2,16-76(69,71)77)6-10-86-14-12-84-8-4-80;;;;/h19,21,23,28,36,45,47,57,59,67H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2.
What are the key properties of CID 53324398?
CID 53324398 has a molecular weight of 1253.13 g/mol, XLogP of 6.05, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53324398 is sourced from PubChem (CID 53324398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).