methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium

C27H40N3O+ — CID 59952330

IUPACmethyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium
SMILESCNC=CC=C(C)C(C)=C(C)C(C)=C1CC(=CC(C)=C(C)C(C)=C=C[NH2+]C)N(C)C1=O
InChIInChI=1S/C27H39N3O/c1-18(12-11-14-28-8)22(5)23(6)24(7)26-17-25(30(10)27(26)31)16-20(3)21(4)19(2)13-15-29-9/h11-12,14-16,28-29H,17H2,1-10H3/p+1
InChIKeyLPPBUJJWASBBOP-UHFFFAOYSA-O
MW422.64 g/mol
LogP4.65
Rot. Bonds7

About methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium

methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium (PubChem CID 59952330) has the molecular formula C27H40N3O+ and a molecular weight of 422.64 g/mol. Its IUPAC name is methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium.

Molecular Properties

Compound Namemethyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium
PubChem CID59952330
Molecular FormulaC27H40N3O+
Molecular Weight422.64 g/mol
Exact Mass422.32
IUPAC Namemethyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium
SMILESCNC=CC=C(C)C(C)=C(C)C(C)=C1CC(=CC(C)=C(C)C(C)=C=C[NH2+]C)N(C)C1=O
InChIInChI=1S/C27H39N3O/c1-18(12-11-14-28-8)22(5)23(6)24(7)26-17-25(30(10)27(26)31)16-20(3)21(4)19(2)13-15-29-9/h11-12,14-16,28-29H,17H2,1-10H3/p+1
InChIKeyLPPBUJJWASBBOP-UHFFFAOYSA-O
XLogP4.65
TPSA48.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium?
The IUPAC name of methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium (CID 59952330) is methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium.
What is the SMILES notation for methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium?
The canonical SMILES for methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium is CNC=CC=C(C)C(C)=C(C)C(C)=C1CC(=CC(C)=C(C)C(C)=C=C[NH2+]C)N(C)C1=O.
What is the InChIKey of methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium?
The InChIKey is LPPBUJJWASBBOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H39N3O/c1-18(12-11-14-28-8)22(5)23(6)24(7)26-17-25(30(10)27(26)31)16-20(3)21(4)19(2)13-15-29-9/h11-12,14-16,28-29H,17H2,1-10H3/p+1.
What are the key properties of methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium?
methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium has a molecular weight of 422.64 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3,4,5-trimethyl-6-[1-methyl-5-oxo-4-[3,4,5-trimethyl-8-(methylamino)octa-3,5,7-trien-2-ylidene]pyrrolidin-2-ylidene]hexa-1,2,4-trienyl]azanium is sourced from PubChem (CID 59952330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).