N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide

C60H58N6 — CID 145073500

IUPACN-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
SMILESC=N/C(=N\Cc1cccc2ccccc12)c1ccc(C2(c3ccc(C/N=C(\N=C(/N=C)c4cccccc(C)ccc4)c4ccccc4)cc3)CCCCC2)cc1.C=NCc1ccccc1
InChIInChI=1S/C52H49N5.C8H9N/c1-39-17-7-4-8-20-42(24-15-18-39)50(54-3)57-51(43-21-9-5-10-22-43)55-37-40-27-31-46(32-28-40)52(35-13-6-14-36-52)47-33-29-44(30-34-47)49(53-2)56-38-45-25-16-23-41-19-11-12-26-48(41)45;1-9-7-8-5-3-2-4-6-8/h4-5,7-12,15-34H,2-3,6,13-14,35-38H2,1H3;2-6H,1,7H2/b7-4-,8-4+,17-7-,18-15+,20-8+,24-15-,39-17-,39-18+,42-20+,42-24+,55-51-,56-49-,57-50-;
InChIKeyKPZXHSMDMDKVGL-WHCUDECKSA-N
MW863.17 g/mol
LogP14.15
Rot. Bonds11

About N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide

N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide (PubChem CID 145073500) has the molecular formula C60H58N6 and a molecular weight of 863.17 g/mol. Its IUPAC name is N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide.

Molecular Properties

Compound NameN-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
PubChem CID145073500
Molecular FormulaC60H58N6
Molecular Weight863.17 g/mol
Exact Mass862.47
IUPAC NameN-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
SMILESC=N/C(=N\Cc1cccc2ccccc12)c1ccc(C2(c3ccc(C/N=C(\N=C(/N=C)c4cccccc(C)ccc4)c4ccccc4)cc3)CCCCC2)cc1.C=NCc1ccccc1
InChIInChI=1S/C52H49N5.C8H9N/c1-39-17-7-4-8-20-42(24-15-18-39)50(54-3)57-51(43-21-9-5-10-22-43)55-37-40-27-31-46(32-28-40)52(35-13-6-14-36-52)47-33-29-44(30-34-47)49(53-2)56-38-45-25-16-23-41-19-11-12-26-48(41)45;1-9-7-8-5-3-2-4-6-8/h4-5,7-12,15-34H,2-3,6,13-14,35-38H2,1H3;2-6H,1,7H2/b7-4-,8-4+,17-7-,18-15+,20-8+,24-15-,39-17-,39-18+,42-20+,42-24+,55-51-,56-49-,57-50-;
InChIKeyKPZXHSMDMDKVGL-WHCUDECKSA-N
XLogP14.15
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.17
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide?
The IUPAC name of N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide (CID 145073500) is N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide.
What is the SMILES notation for N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide?
The canonical SMILES for N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide is C=N/C(=N\Cc1cccc2ccccc12)c1ccc(C2(c3ccc(C/N=C(\N=C(/N=C)c4cccccc(C)ccc4)c4ccccc4)cc3)CCCCC2)cc1.C=NCc1ccccc1.
What is the InChIKey of N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide?
The InChIKey is KPZXHSMDMDKVGL-WHCUDECKSA-N. The full InChI is InChI=1S/C52H49N5.C8H9N/c1-39-17-7-4-8-20-42(24-15-18-39)50(54-3)57-51(43-21-9-5-10-22-43)55-37-40-27-31-46(32-28-40)52(35-13-6-14-36-52)47-33-29-44(30-34-47)49(53-2)56-38-45-25-16-23-41-19-11-12-26-48(41)45;1-9-7-8-5-3-2-4-6-8/h4-5,7-12,15-34H,2-3,6,13-14,35-38H2,1H3;2-6H,1,7H2/b7-4-,8-4+,17-7-,18-15+,20-8+,24-15-,39-17-,39-18+,42-20+,42-24+,55-51-,56-49-,57-50-;.
What are the key properties of N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide?
N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide has a molecular weight of 863.17 g/mol, XLogP of 14.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylmethanimine;5-methyl-N-methylidene-N'-[N-[[4-[1-[4-[N-methylidene-N'-(naphthalen-1-ylmethyl)carbamimidoyl]phenyl]cyclohexyl]phenyl]methyl]-C-phenylcarbonimidoyl]cyclodeca-1,3,5,7,9-pentaene-1-carboximidamide is sourced from PubChem (CID 145073500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).