(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene

C32H58N2 — CID 45278338

IUPAC(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene
SMILESC1=C\CCCCN2C[C@@H]3CCCCCCCCCCN4CC[C@H]([C@@H](CCCCCC/1)C4)[C@@H](C3)C2
InChIInChI=1S/C32H58N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,5,29-32H,1,3-4,6-28H2/b5-2-/t29-,30+,31+,32-/m1/s1
InChIKeySPFKMNPQGPXWAJ-MOZLENEDSA-N
MW470.83 g/mol
LogP8.47
Rot. Bonds

About (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene

(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene (PubChem CID 45278338) has the molecular formula C32H58N2 and a molecular weight of 470.83 g/mol. Its IUPAC name is (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene.

Molecular Properties

Compound Name(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene
PubChem CID45278338
Molecular FormulaC32H58N2
Molecular Weight470.83 g/mol
Exact Mass470.46
IUPAC Name(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene
SMILESC1=C\CCCCN2C[C@@H]3CCCCCCCCCCN4CC[C@H]([C@@H](CCCCCC/1)C4)[C@@H](C3)C2
InChIInChI=1S/C32H58N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,5,29-32H,1,3-4,6-28H2/b5-2-/t29-,30+,31+,32-/m1/s1
InChIKeySPFKMNPQGPXWAJ-MOZLENEDSA-N
XLogP8.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene?
The IUPAC name of (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene (CID 45278338) is (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene.
What is the SMILES notation for (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene?
The canonical SMILES for (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene is C1=C\CCCCN2C[C@@H]3CCCCCCCCCCN4CC[C@H]([C@@H](CCCCCC/1)C4)[C@@H](C3)C2.
What is the InChIKey of (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene?
The InChIKey is SPFKMNPQGPXWAJ-MOZLENEDSA-N. The full InChI is InChI=1S/C32H58N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,5,29-32H,1,3-4,6-28H2/b5-2-/t29-,30+,31+,32-/m1/s1.
What are the key properties of (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene?
(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene has a molecular weight of 470.83 g/mol, XLogP of 8.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene is sourced from PubChem (CID 45278338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).