methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium

C30H36N3O4S+ — CID 123910034

IUPACmethyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium
SMILESC=C(C=CC(OC1CCOCC1)=C(C)[N+](=C)C)c1ccnc2cc(-c3ccc(CN4CCOCC4)s3)oc12
InChIInChI=1S/C30H36N3O4S/c1-21(5-7-27(22(2)32(3)4)36-23-10-15-34-16-11-23)25-9-12-31-26-19-28(37-30(25)26)29-8-6-24(38-29)20-33-13-17-35-18-14-33/h5-9,12,19,23H,1,3,10-11,13-18,20H2,2,4H3/q+1
InChIKeyJPERESHMHKWPBM-UHFFFAOYSA-N
MW534.70 g/mol
LogP5.73
Rot. Bonds9

About methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium

methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium (PubChem CID 123910034) has the molecular formula C30H36N3O4S+ and a molecular weight of 534.70 g/mol. Its IUPAC name is methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium.

Molecular Properties

Compound Namemethyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium
PubChem CID123910034
Molecular FormulaC30H36N3O4S+
Molecular Weight534.70 g/mol
Exact Mass534.24
IUPAC Namemethyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium
SMILESC=C(C=CC(OC1CCOCC1)=C(C)[N+](=C)C)c1ccnc2cc(-c3ccc(CN4CCOCC4)s3)oc12
InChIInChI=1S/C30H36N3O4S/c1-21(5-7-27(22(2)32(3)4)36-23-10-15-34-16-11-23)25-9-12-31-26-19-28(37-30(25)26)29-8-6-24(38-29)20-33-13-17-35-18-14-33/h5-9,12,19,23H,1,3,10-11,13-18,20H2,2,4H3/q+1
InChIKeyJPERESHMHKWPBM-UHFFFAOYSA-N
XLogP5.73
TPSA59.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium?
The IUPAC name of methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium (CID 123910034) is methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium.
What is the SMILES notation for methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium?
The canonical SMILES for methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium is C=C(C=CC(OC1CCOCC1)=C(C)[N+](=C)C)c1ccnc2cc(-c3ccc(CN4CCOCC4)s3)oc12.
What is the InChIKey of methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium?
The InChIKey is JPERESHMHKWPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N3O4S/c1-21(5-7-27(22(2)32(3)4)36-23-10-15-34-16-11-23)25-9-12-31-26-19-28(37-30(25)26)29-8-6-24(38-29)20-33-13-17-35-18-14-33/h5-9,12,19,23H,1,3,10-11,13-18,20H2,2,4H3/q+1.
What are the key properties of methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium?
methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium has a molecular weight of 534.70 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-methylidene-[6-[2-[5-(morpholin-4-ylmethyl)thiophen-2-yl]furo[3,2-b]pyridin-7-yl]-3-(oxan-4-yloxy)hepta-2,4,6-trien-2-yl]azanium is sourced from PubChem (CID 123910034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).