[amino(cyclohexen-1-yl)methyl]-[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]azanium

C35H46N3O+ — CID 163758008

IUPAC[amino(cyclohexen-1-yl)methyl]-[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]azanium
SMILESNC([NH2+]C(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/p+1
InChIKeyLVTVJUFMUNFTLC-UHFFFAOYSA-O
MW524.77 g/mol
LogP6.32
Rot. Bonds6

About [amino(cyclohexen-1-yl)methyl]-[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]azanium

[amino(cyclohexen-1-yl)methyl]-[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]azanium (PubChem CID 163758008) has the molecular formula C35H46N3O+ and a molecular weight of 524.77 g/mol. Its IUPAC name is [amino(cyclohexen-1-yl)methyl]-[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]azanium.

Molecular Properties

Compound Name[amino(cyclohexen-1-yl)methyl]-[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]azanium
PubChem CID163758008
Molecular FormulaC35H46N3O+
Molecular Weight524.77 g/mol
Exact Mass524.36
IUPAC Name[amino(cyclohexen-1-yl)methyl]-[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]azanium
SMILESNC([NH2+]C(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/p+1
InChIKeyLVTVJUFMUNFTLC-UHFFFAOYSA-O
XLogP6.32
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze [amino(cyclohexen-1-yl)methyl]-[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]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [amino(cyclohexen-1-yl)methyl]-[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]azanium?
The IUPAC name of [amino(cyclohexen-1-yl)methyl]-[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]azanium (CID 163758008) is [amino(cyclohexen-1-yl)methyl]-[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]azanium.
What is the SMILES notation for [amino(cyclohexen-1-yl)methyl]-[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]azanium?
The canonical SMILES for [amino(cyclohexen-1-yl)methyl]-[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]azanium is NC([NH2+]C(N=CC1=CC2CCC3=C(C2C=C1)C1C2=C(CCCC2)OC1C=C3)C1C=CCCC1)C1=CCCCC1.
What is the InChIKey of [amino(cyclohexen-1-yl)methyl]-[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]azanium?
The InChIKey is LVTVJUFMUNFTLC-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [amino(cyclohexen-1-yl)methyl]-[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]azanium?
[amino(cyclohexen-1-yl)methyl]-[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]azanium has a molecular weight of 524.77 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(cyclohexen-1-yl)methyl]-[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]azanium is sourced from PubChem (CID 163758008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).