methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

C41H47N5 — CID 160684013

IUPACmethylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILESC/N=C(\N)CCCC=C1c2ccccc2CCc2ccccc21.CNC#N.NCCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H24N2.C18H19N.C2H4N2/c1-23-21(22)13-7-6-12-20-18-10-4-2-8-16(18)14-15-17-9-3-5-11-19(17)20;19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18;1-4-2-3/h2-5,8-12H,6-7,13-15H2,1H3,(H2,22,23);1-4,6-10H,5,11-13,19H2;4H,1H3
InChIKeyRONDKVVCVTZDST-UHFFFAOYSA-N
MW609.86 g/mol
LogP7.63
Rot. Bonds6

About methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine (PubChem CID 160684013) has the molecular formula C41H47N5 and a molecular weight of 609.86 g/mol. Its IUPAC name is methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine.

Molecular Properties

Compound Namemethylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
PubChem CID160684013
Molecular FormulaC41H47N5
Molecular Weight609.86 g/mol
Exact Mass609.38
IUPAC Namemethylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILESC/N=C(\N)CCCC=C1c2ccccc2CCc2ccccc21.CNC#N.NCCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H24N2.C18H19N.C2H4N2/c1-23-21(22)13-7-6-12-20-18-10-4-2-8-16(18)14-15-17-9-3-5-11-19(17)20;19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18;1-4-2-3/h2-5,8-12H,6-7,13-15H2,1H3,(H2,22,23);1-4,6-10H,5,11-13,19H2;4H,1H3
InChIKeyRONDKVVCVTZDST-UHFFFAOYSA-N
XLogP7.63
TPSA100.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.86
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The IUPAC name of methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine (CID 160684013) is methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine.
What is the SMILES notation for methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The canonical SMILES for methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine is C/N=C(\N)CCCC=C1c2ccccc2CCc2ccccc21.CNC#N.NCCC=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The InChIKey is RONDKVVCVTZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2.C18H19N.C2H4N2/c1-23-21(22)13-7-6-12-20-18-10-4-2-8-16(18)14-15-17-9-3-5-11-19(17)20;19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18;1-4-2-3/h2-5,8-12H,6-7,13-15H2,1H3,(H2,22,23);1-4,6-10H,5,11-13,19H2;4H,1H3.
What are the key properties of methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine has a molecular weight of 609.86 g/mol, XLogP of 7.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyanamide;N'-methyl-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pentanimidamide;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine is sourced from PubChem (CID 160684013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).