10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione

C27H39N8O5+ — CID 162397510

IUPAC10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione
SMILESCOCCOCCn1c2nc(=O)n(CC(=O)N3CCNCCNC/C=[NH+]/CC3)c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C27H38N8O5/c1-19-16-21-22(17-20(19)2)34(12-13-40-15-14-39-3)25-24(31-21)26(37)35(27(38)32-25)18-23(36)33-10-8-29-6-4-28-5-7-30-9-11-33/h6,16-17,28,30H,4-5,7-15,18H2,1-3H3/p+1/b29-6+
InChIKeyKYSCHQCNNRHYGR-FMSSBYAVSA-O
MW555.66 g/mol
LogP-2.49
Rot. Bonds8

About 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione

10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione (PubChem CID 162397510) has the molecular formula C27H39N8O5+ and a molecular weight of 555.66 g/mol. Its IUPAC name is 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione
PubChem CID162397510
Molecular FormulaC27H39N8O5+
Molecular Weight555.66 g/mol
Exact Mass555.30
IUPAC Name10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione
SMILESCOCCOCCn1c2nc(=O)n(CC(=O)N3CCNCCNC/C=[NH+]/CC3)c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C27H38N8O5/c1-19-16-21-22(17-20(19)2)34(12-13-40-15-14-39-3)25-24(31-21)26(37)35(27(38)32-25)18-23(36)33-10-8-29-6-4-28-5-7-30-9-11-33/h6,16-17,28,30H,4-5,7-15,18H2,1-3H3/p+1/b29-6+
InChIKeyKYSCHQCNNRHYGR-FMSSBYAVSA-O
XLogP-2.49
TPSA146.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione (CID 162397510) is 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione is COCCOCCn1c2nc(=O)n(CC(=O)N3CCNCCNC/C=[NH+]/CC3)c(=O)c-2nc2cc(C)c(C)cc21.
What is the InChIKey of 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione?
The InChIKey is KYSCHQCNNRHYGR-FMSSBYAVSA-O. The full InChI is InChI=1S/C27H38N8O5/c1-19-16-21-22(17-20(19)2)34(12-13-40-15-14-39-3)25-24(31-21)26(37)35(27(38)32-25)18-23(36)33-10-8-29-6-4-28-5-7-30-9-11-33/h6,16-17,28,30H,4-5,7-15,18H2,1-3H3/p+1/b29-6+.
What are the key properties of 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione?
10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione has a molecular weight of 555.66 g/mol, XLogP of -2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7-triaza-10-azoniacyclododec-9-en-1-yl)ethyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 162397510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).