14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane

C33H61N5 — CID 90960731

IUPAC14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane
SMILESCCC1C2CC3CCC(N3)C(C)C3CCC(N3)C(C)C3CCC(CC4NC(CC(N2)C1C)C(C)C4CC)N3
InChIInChI=1S/C33H61N5/c1-7-24-18(3)30-17-31-19(4)25(8-2)33(38-31)16-23-10-12-27(35-23)21(6)29-14-13-28(36-29)20(5)26-11-9-22(34-26)15-32(24)37-30/h18-38H,7-17H2,1-6H3
InChIKeyDZBJOOURFJFLMS-UHFFFAOYSA-N
MW527.89 g/mol
LogP4.81
Rot. Bonds2

About 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane

14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane (PubChem CID 90960731) has the molecular formula C33H61N5 and a molecular weight of 527.89 g/mol. Its IUPAC name is 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane.

Molecular Properties

Compound Name14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane
PubChem CID90960731
Molecular FormulaC33H61N5
Molecular Weight527.89 g/mol
Exact Mass527.49
IUPAC Name14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane
SMILESCCC1C2CC3CCC(N3)C(C)C3CCC(N3)C(C)C3CCC(CC4NC(CC(N2)C1C)C(C)C4CC)N3
InChIInChI=1S/C33H61N5/c1-7-24-18(3)30-17-31-19(4)25(8-2)33(38-31)16-23-10-12-27(35-23)21(6)29-14-13-28(36-29)20(5)26-11-9-22(34-26)15-32(24)37-30/h18-38H,7-17H2,1-6H3
InChIKeyDZBJOOURFJFLMS-UHFFFAOYSA-N
XLogP4.81
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.89
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane?
The IUPAC name of 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane (CID 90960731) is 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane.
What is the SMILES notation for 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane?
The canonical SMILES for 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane is CCC1C2CC3CCC(N3)C(C)C3CCC(N3)C(C)C3CCC(CC4NC(CC(N2)C1C)C(C)C4CC)N3.
What is the InChIKey of 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane?
The InChIKey is DZBJOOURFJFLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61N5/c1-7-24-18(3)30-17-31-19(4)25(8-2)33(38-31)16-23-10-12-27(35-23)21(6)29-14-13-28(36-29)20(5)26-11-9-22(34-26)15-32(24)37-30/h18-38H,7-17H2,1-6H3.
What are the key properties of 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane?
14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane has a molecular weight of 527.89 g/mol, XLogP of 4.81, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,20-diethyl-2,7,15,19-tetramethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triacontane is sourced from PubChem (CID 90960731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).