N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide

C44H36N4O2 — CID 145110051

IUPACN'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide
SMILESCC(/N=C(\N=C(/N)c1ccccc1)C1C=CC=CC1)c1cccc(-n2c3c(c4ccccc42)C2C=CC=CC2C2=C3Oc3ccccc3O2)c1
InChIInChI=1S/C44H36N4O2/c1-28(46-44(30-17-6-3-7-18-30)47-43(45)29-15-4-2-5-16-29)31-19-14-20-32(27-31)48-36-24-11-10-23-35(36)39-33-21-8-9-22-34(33)41-42(40(39)48)50-38-26-13-12-25-37(38)49-41/h2-17,19-28,30,33-34H,18H2,1H3,(H2,45,46,47)
InChIKeyJUGCVSFCULDUPV-UHFFFAOYSA-N
MW652.80 g/mol
LogP9.61
Rot. Bonds5

About N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide

N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide (PubChem CID 145110051) has the molecular formula C44H36N4O2 and a molecular weight of 652.80 g/mol. Its IUPAC name is N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide
PubChem CID145110051
Molecular FormulaC44H36N4O2
Molecular Weight652.80 g/mol
Exact Mass652.28
IUPAC NameN'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide
SMILESCC(/N=C(\N=C(/N)c1ccccc1)C1C=CC=CC1)c1cccc(-n2c3c(c4ccccc42)C2C=CC=CC2C2=C3Oc3ccccc3O2)c1
InChIInChI=1S/C44H36N4O2/c1-28(46-44(30-17-6-3-7-18-30)47-43(45)29-15-4-2-5-16-29)31-19-14-20-32(27-31)48-36-24-11-10-23-35(36)39-33-21-8-9-22-34(33)41-42(40(39)48)50-38-26-13-12-25-37(38)49-41/h2-17,19-28,30,33-34H,18H2,1H3,(H2,45,46,47)
InChIKeyJUGCVSFCULDUPV-UHFFFAOYSA-N
XLogP9.61
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide?
The IUPAC name of N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide (CID 145110051) is N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide?
The canonical SMILES for N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide is CC(/N=C(\N=C(/N)c1ccccc1)C1C=CC=CC1)c1cccc(-n2c3c(c4ccccc42)C2C=CC=CC2C2=C3Oc3ccccc3O2)c1.
What is the InChIKey of N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide?
The InChIKey is JUGCVSFCULDUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4O2/c1-28(46-44(30-17-6-3-7-18-30)47-43(45)29-15-4-2-5-16-29)31-19-14-20-32(27-31)48-36-24-11-10-23-35(36)39-33-21-8-9-22-34(33)41-42(40(39)48)50-38-26-13-12-25-37(38)49-41/h2-17,19-28,30,33-34H,18H2,1H3,(H2,45,46,47).
What are the key properties of N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide?
N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide has a molecular weight of 652.80 g/mol, XLogP of 9.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-cyclohexa-2,4-dien-1-yl-N-[1-[3-(18,25-dioxa-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,12,14,19,21,23-decaen-3-yl)phenyl]ethyl]carbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 145110051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).