[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium

C44H61N5O6P+ — CID 58174039

IUPAC[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)c3ccc(C)cc3oc-2c1
InChIInChI=1S/C44H60N5O6P/c1-9-48(10-2)35-21-23-39-41(31-35)55-40-30-34(7)20-22-38(40)42(39)36-18-13-14-19-37(36)43(50)47(8)26-29-52-44(51)46-25-15-11-12-16-27-53-56(54-28-17-24-45)49(32(3)4)33(5)6/h13-14,18-23,30-33H,9-12,15-17,25-29H2,1-8H3/p+1
InChIKeyVQCYPHZYZHSATP-UHFFFAOYSA-O
MW786.97 g/mol
LogP8.98
Rot. Bonds21

About [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium

[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium (PubChem CID 58174039) has the molecular formula C44H61N5O6P+ and a molecular weight of 786.97 g/mol. Its IUPAC name is [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium
PubChem CID58174039
Molecular FormulaC44H61N5O6P+
Molecular Weight786.97 g/mol
Exact Mass786.44
IUPAC Name[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)c3ccc(C)cc3oc-2c1
InChIInChI=1S/C44H60N5O6P/c1-9-48(10-2)35-21-23-39-41(31-35)55-40-30-34(7)20-22-38(40)42(39)36-18-13-14-19-37(36)43(50)47(8)26-29-52-44(51)46-25-15-11-12-16-27-53-56(54-28-17-24-45)49(32(3)4)33(5)6/h13-14,18-23,30-33H,9-12,15-17,25-29H2,1-8H3/p+1
InChIKeyVQCYPHZYZHSATP-UHFFFAOYSA-O
XLogP8.98
TPSA120.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium (CID 58174039) is [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)c3ccc(C)cc3oc-2c1.
What is the InChIKey of [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium?
The InChIKey is VQCYPHZYZHSATP-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H60N5O6P/c1-9-48(10-2)35-21-23-39-41(31-35)55-40-30-34(7)20-22-38(40)42(39)36-18-13-14-19-37(36)43(50)47(8)26-29-52-44(51)46-25-15-11-12-16-27-53-56(54-28-17-24-45)49(32(3)4)33(5)6/h13-14,18-23,30-33H,9-12,15-17,25-29H2,1-8H3/p+1.
What are the key properties of [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium?
[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium has a molecular weight of 786.97 g/mol, XLogP of 8.98, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58174039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).