methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine

C19H37I2N2+ — CID 157475605

IUPACmethane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
SMILESC.C.CN1CCC(C)(C)C1=CC=CC1=[N+](C)CCC1(C)C.II
InChIInChI=1S/C17H29N2.2CH4.I2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6;;;1-2/h7-9H,10-13H2,1-6H3;2*1H4;/q+1;;;
InChIKeyBVNZRIKJKYXBHZ-UHFFFAOYSA-N
MW547.33 g/mol
LogP6.34
Rot. Bonds2

About methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine

methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine (PubChem CID 157475605) has the molecular formula C19H37I2N2+ and a molecular weight of 547.33 g/mol. Its IUPAC name is methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine.

Molecular Properties

Compound Namemethane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
PubChem CID157475605
Molecular FormulaC19H37I2N2+
Molecular Weight547.33 g/mol
Exact Mass547.10
IUPAC Namemethane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
SMILESC.C.CN1CCC(C)(C)C1=CC=CC1=[N+](C)CCC1(C)C.II
InChIInChI=1S/C17H29N2.2CH4.I2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6;;;1-2/h7-9H,10-13H2,1-6H3;2*1H4;/q+1;;;
InChIKeyBVNZRIKJKYXBHZ-UHFFFAOYSA-N
XLogP6.34
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.33
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine?
The IUPAC name of methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine (CID 157475605) is methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine.
What is the SMILES notation for methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine?
The canonical SMILES for methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine is C.C.CN1CCC(C)(C)C1=CC=CC1=[N+](C)CCC1(C)C.II.
What is the InChIKey of methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine?
The InChIKey is BVNZRIKJKYXBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N2.2CH4.I2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6;;;1-2/h7-9H,10-13H2,1-6H3;2*1H4;/q+1;;;.
What are the key properties of methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine?
methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine has a molecular weight of 547.33 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine is sourced from PubChem (CID 157475605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).