(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride

C44H50Cl2N4O2 — CID 5282404

IUPAC(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride
SMILESC=CC[N@@+]12CC[C@]34c5ccccc5N5/C=C6\C7N(/C=C(\C53)[C@@H](C[C@@H]41)/C(=C\CO)C2)c1ccccc1[C@@]71CC[N@@+]2(CC=C)C/C(=C/CO)[C@@H]6C[C@@H]12.[Cl-].[Cl-]
InChIInChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41?,42?,43+,44+,47-,48-;;/m0../s1
InChIKeyCPYGBGOXCJJJGC-ZKACELSGSA-L
MW737.82 g/mol
LogP-0.52
Rot. Bonds6

About (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride

(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride (PubChem CID 5282404) has the molecular formula C44H50Cl2N4O2 and a molecular weight of 737.82 g/mol. Its IUPAC name is (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride.

Molecular Properties

Compound Name(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride
PubChem CID5282404
Molecular FormulaC44H50Cl2N4O2
Molecular Weight737.82 g/mol
Exact Mass736.33
IUPAC Name(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride
SMILESC=CC[N@@+]12CC[C@]34c5ccccc5N5/C=C6\C7N(/C=C(\C53)[C@@H](C[C@@H]41)/C(=C\CO)C2)c1ccccc1[C@@]71CC[N@@+]2(CC=C)C/C(=C/CO)[C@@H]6C[C@@H]12.[Cl-].[Cl-]
InChIInChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41?,42?,43+,44+,47-,48-;;/m0../s1
InChIKeyCPYGBGOXCJJJGC-ZKACELSGSA-L
XLogP-0.52
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.82
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride?
The IUPAC name of (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride (CID 5282404) is (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride.
What is the SMILES notation for (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride?
The canonical SMILES for (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride is C=CC[N@@+]12CC[C@]34c5ccccc5N5/C=C6\C7N(/C=C(\C53)[C@@H](C[C@@H]41)/C(=C\CO)C2)c1ccccc1[C@@]71CC[N@@+]2(CC=C)C/C(=C/CO)[C@@H]6C[C@@H]12.[Cl-].[Cl-].
What is the InChIKey of (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride?
The InChIKey is CPYGBGOXCJJJGC-ZKACELSGSA-L. The full InChI is InChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41?,42?,43+,44+,47-,48-;;/m0../s1.
What are the key properties of (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride?
(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride has a molecular weight of 737.82 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol dichloride is sourced from PubChem (CID 5282404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).