bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid

C29H29N3O2 — CID 173485701

IUPACbis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid
SMILESO=C(O)N(C1=C/C=C/C=C\C=C\C=C\N/C=C/C=C1)C1=C/C=C/C=C\C=C\C=C\N/C=C/C=C1
InChIInChI=1S/C29H29N3O2/c33-29(34)32(27-19-11-7-3-1-5-9-15-23-30-25-17-13-21-27)28-20-12-8-4-2-6-10-16-24-31-26-18-14-22-28/h1-26,30-31H,(H,33,34)/b3-1-,4-2-,9-5+,10-6+,11-7+,12-8+,21-13?,22-14?,23-15+,24-16+,25-17+,26-18+,27-19?,28-20?
InChIKeyCXOPDXSZGPISNX-IXIZCPFPSA-N
MW451.57 g/mol
LogP6.45
Rot. Bonds2

About bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid

bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid (PubChem CID 173485701) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid.

Molecular Properties

Compound Namebis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid
PubChem CID173485701
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Namebis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid
SMILESO=C(O)N(C1=C/C=C/C=C\C=C\C=C\N/C=C/C=C1)C1=C/C=C/C=C\C=C\C=C\N/C=C/C=C1
InChIInChI=1S/C29H29N3O2/c33-29(34)32(27-19-11-7-3-1-5-9-15-23-30-25-17-13-21-27)28-20-12-8-4-2-6-10-16-24-31-26-18-14-22-28/h1-26,30-31H,(H,33,34)/b3-1-,4-2-,9-5+,10-6+,11-7+,12-8+,21-13?,22-14?,23-15+,24-16+,25-17+,26-18+,27-19?,28-20?
InChIKeyCXOPDXSZGPISNX-IXIZCPFPSA-N
XLogP6.45
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid?
The IUPAC name of bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid (CID 173485701) is bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid.
What is the SMILES notation for bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid?
The canonical SMILES for bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid is O=C(O)N(C1=C/C=C/C=C\C=C\C=C\N/C=C/C=C1)C1=C/C=C/C=C\C=C\C=C\N/C=C/C=C1.
What is the InChIKey of bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid?
The InChIKey is CXOPDXSZGPISNX-IXIZCPFPSA-N. The full InChI is InChI=1S/C29H29N3O2/c33-29(34)32(27-19-11-7-3-1-5-9-15-23-30-25-17-13-21-27)28-20-12-8-4-2-6-10-16-24-31-26-18-14-22-28/h1-26,30-31H,(H,33,34)/b3-1-,4-2-,9-5+,10-6+,11-7+,12-8+,21-13?,22-14?,23-15+,24-16+,25-17+,26-18+,27-19?,28-20?.
What are the key properties of bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid?
bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid has a molecular weight of 451.57 g/mol, XLogP of 6.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2E,8E,10Z,12E,14E)-1-azacyclopentadeca-2,4,6,8,10,12,14-heptaen-6-yl]carbamic acid is sourced from PubChem (CID 173485701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).