N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide

C43H34N4S — CID 145442476

IUPACN-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\c1c(-c2ccccc2NC)c2c3ccc4ccccc4c3sc2c2ccccc12)c1ccccc1.C=NCc1ccccc1
InChIInChI=1S/C35H25N3S.C8H9N/c1-36-29-19-11-10-18-27(29)30-31-28-21-20-22-12-6-7-15-24(22)33(28)39-34(31)26-17-9-8-16-25(26)32(30)38-35(37-2)23-13-4-3-5-14-23;1-9-7-8-5-3-2-4-6-8/h3-21,36H,2H2,1H3;2-6H,1,7H2/b38-35-;
InChIKeyDHTLFOISAHHNEH-WSIRHVBTSA-N
MW638.84 g/mol
LogP11.74
Rot. Bonds6

About N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide

N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide (PubChem CID 145442476) has the molecular formula C43H34N4S and a molecular weight of 638.84 g/mol. Its IUPAC name is N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide
PubChem CID145442476
Molecular FormulaC43H34N4S
Molecular Weight638.84 g/mol
Exact Mass638.25
IUPAC NameN-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\c1c(-c2ccccc2NC)c2c3ccc4ccccc4c3sc2c2ccccc12)c1ccccc1.C=NCc1ccccc1
InChIInChI=1S/C35H25N3S.C8H9N/c1-36-29-19-11-10-18-27(29)30-31-28-21-20-22-12-6-7-15-24(22)33(28)39-34(31)26-17-9-8-16-25(26)32(30)38-35(37-2)23-13-4-3-5-14-23;1-9-7-8-5-3-2-4-6-8/h3-21,36H,2H2,1H3;2-6H,1,7H2/b38-35-;
InChIKeyDHTLFOISAHHNEH-WSIRHVBTSA-N
XLogP11.74
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 511.74
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'}

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Frequently Asked Questions

What is the IUPAC name of N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide?
The IUPAC name of N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide (CID 145442476) is N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide is C=N/C(=N\c1c(-c2ccccc2NC)c2c3ccc4ccccc4c3sc2c2ccccc12)c1ccccc1.C=NCc1ccccc1.
What is the InChIKey of N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide?
The InChIKey is DHTLFOISAHHNEH-WSIRHVBTSA-N. The full InChI is InChI=1S/C35H25N3S.C8H9N/c1-36-29-19-11-10-18-27(29)30-31-28-21-20-22-12-6-7-15-24(22)33(28)39-34(31)26-17-9-8-16-25(26)32(30)38-35(37-2)23-13-4-3-5-14-23;1-9-7-8-5-3-2-4-6-8/h3-21,36H,2H2,1H3;2-6H,1,7H2/b38-35-;.
What are the key properties of N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide?
N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide has a molecular weight of 638.84 g/mol, XLogP of 11.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylmethanimine;N'-[3-[2-(methylamino)phenyl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 145442476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).