1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine

C35H45N3O — CID 163758009

IUPAC1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine
SMILESNC(NC(N=CC1=CC2CCC3=C(C2C=C1)C1C2=C(CCCC2)OC1C=C3)C1C=CCCC1)C1=CCCCC1
InChIInChI=1S/C35H45N3O/c36-34(25-9-3-1-4-10-25)38-35(26-11-5-2-6-12-26)37-22-23-15-19-28-27(21-23)17-16-24-18-20-31-33(32(24)28)29-13-7-8-14-30(29)39-31/h5,9,11,15,18-22,26-28,31,33-35,38H,1-4,6-8,10,12-14,16-17,36H2
InChIKeyLVTVJUFMUNFTLC-UHFFFAOYSA-N
MW523.77 g/mol
LogP7.35
Rot. Bonds6

About 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine

1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine (PubChem CID 163758009) has the molecular formula C35H45N3O and a molecular weight of 523.77 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine
PubChem CID163758009
Molecular FormulaC35H45N3O
Molecular Weight523.77 g/mol
Exact Mass523.36
IUPAC Name1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine
SMILESNC(NC(N=CC1=CC2CCC3=C(C2C=C1)C1C2=C(CCCC2)OC1C=C3)C1C=CCCC1)C1=CCCCC1
InChIInChI=1S/C35H45N3O/c36-34(25-9-3-1-4-10-25)38-35(26-11-5-2-6-12-26)37-22-23-15-19-28-27(21-23)17-16-24-18-20-31-33(32(24)28)29-13-7-8-14-30(29)39-31/h5,9,11,15,18-22,26-28,31,33-35,38H,1-4,6-8,10,12-14,16-17,36H2
InChIKeyLVTVJUFMUNFTLC-UHFFFAOYSA-N
XLogP7.35
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.77
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine?
The IUPAC name of 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine (CID 163758009) is 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine.
What is the SMILES notation for 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine?
The canonical SMILES for 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine is NC(NC(N=CC1=CC2CCC3=C(C2C=C1)C1C2=C(CCCC2)OC1C=C3)C1C=CCCC1)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine?
The InChIKey is LVTVJUFMUNFTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O/c36-34(25-9-3-1-4-10-25)38-35(26-11-5-2-6-12-26)37-22-23-15-19-28-27(21-23)17-16-24-18-20-31-33(32(24)28)29-13-7-8-14-30(29)39-31/h5,9,11,15,18-22,26-28,31,33-35,38H,1-4,6-8,10,12-14,16-17,36H2.
What are the key properties of 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine?
1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine has a molecular weight of 523.77 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-N'-[cyclohex-2-en-1-yl-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),11,17,19-pentaen-18-ylmethylideneamino)methyl]methanediamine is sourced from PubChem (CID 163758009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).