1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine

C32H47N7O2 — CID 86764503

IUPAC1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine
SMILESC/C=C/C/N=C(\N)NCCCCCCCCN1CCCc2ccccc2COc2ccccc2C/N=C(\N)NC1=O
InChIInChI=1S/C32H47N7O2/c1-2-3-20-35-30(33)36-21-12-6-4-5-7-13-22-39-23-14-18-26-15-8-9-17-28(26)25-41-29-19-11-10-16-27(29)24-37-31(34)38-32(39)40/h2-3,8-11,15-17,19H,4-7,12-14,18,20-25H2,1H3,(H3,33,35,36)(H3,34,37,38,40)/b3-2+
InChIKeyMNQDSFSGSBRKNT-NSCUHMNNSA-N
MW561.78 g/mol
LogP4.86
Rot. Bonds11

About 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine

1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine (PubChem CID 86764503) has the molecular formula C32H47N7O2 and a molecular weight of 561.78 g/mol. Its IUPAC name is 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine.

Molecular Properties

Compound Name1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine
PubChem CID86764503
Molecular FormulaC32H47N7O2
Molecular Weight561.78 g/mol
Exact Mass561.38
IUPAC Name1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine
SMILESC/C=C/C/N=C(\N)NCCCCCCCCN1CCCc2ccccc2COc2ccccc2C/N=C(\N)NC1=O
InChIInChI=1S/C32H47N7O2/c1-2-3-20-35-30(33)36-21-12-6-4-5-7-13-22-39-23-14-18-26-15-8-9-17-28(26)25-41-29-19-11-10-16-27(29)24-37-31(34)38-32(39)40/h2-3,8-11,15-17,19H,4-7,12-14,18,20-25H2,1H3,(H3,33,35,36)(H3,34,37,38,40)/b3-2+
InChIKeyMNQDSFSGSBRKNT-NSCUHMNNSA-N
XLogP4.86
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.78
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine with MolForge

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Related Compounds

N-[[(2-ethoxybenzyl)amino](imino)methyl]-N''-methylurea
CID 9878197
1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylurea
CID 137633856
1-[(2-Ethoxyphenyl)methyl]-3-ethylurea
CID 23736588
1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine
CID 72946485
1-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]-2-[(E)-but-2-enyl]guanidine
CID 72946686
3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea
CID 156758579
1-[N'-[8-(16-amino-7-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
CID 156758580
1-[N'-[8-(10-amino-8-oxo-2-oxa-7,9,11-triazabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-7-yl)octyl]carbamimidoyl]-3-methylurea
CID 156758581
1-[N'-[8-(16-amino-21-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
CID 156758582
1-[N'-[8-(16-amino-6-methyl-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4(9),5,7,16,19,21-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
CID 156758583
1-[N'-[8-(16-amino-21-fluoro-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(19),4,6,8,16,20,22-heptaen-13-yl)octyl]carbamimidoyl]-3-methylurea
CID 156758584
1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylthiourea
CID 156758585

Frequently Asked Questions

What is the IUPAC name of 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The IUPAC name of 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine (CID 86764503) is 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine.
What is the SMILES notation for 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The canonical SMILES for 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine is C/C=C/C/N=C(\N)NCCCCCCCCN1CCCc2ccccc2COc2ccccc2C/N=C(\N)NC1=O.
What is the InChIKey of 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The InChIKey is MNQDSFSGSBRKNT-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H47N7O2/c1-2-3-20-35-30(33)36-21-12-6-4-5-7-13-22-39-23-14-18-26-15-8-9-17-28(26)25-41-29-19-11-10-16-27(29)24-37-31(34)38-32(39)40/h2-3,8-11,15-17,19H,4-7,12-14,18,20-25H2,1H3,(H3,33,35,36)(H3,34,37,38,40)/b3-2+.
What are the key properties of 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine has a molecular weight of 561.78 g/mol, XLogP of 4.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(16-amino-14-oxo-2-oxa-13,15,17-triazatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,16,19,21-heptaen-13-yl)octyl]-2-[(E)-but-2-enyl]guanidine is sourced from PubChem (CID 86764503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).