ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane

C21H39N — CID 143495174

IUPACethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane
SMILESCC.CCC.CN1C(C)(C)C2=C(C=CC(C)(C)C=C2)C1(C)C
InChIInChI=1S/C16H25N.C3H8.C2H6/c1-14(2)10-8-12-13(9-11-14)16(5,6)17(7)15(12,3)4;1-3-2;1-2/h8-11H,1-7H3;3H2,1-2H3;1-2H3
InChIKeyXIYBYUAXISDQGH-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.38
Rot. Bonds

About ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane

ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane (PubChem CID 143495174) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane.

Molecular Properties

Compound Nameethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane
PubChem CID143495174
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Nameethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane
SMILESCC.CCC.CN1C(C)(C)C2=C(C=CC(C)(C)C=C2)C1(C)C
InChIInChI=1S/C16H25N.C3H8.C2H6/c1-14(2)10-8-12-13(9-11-14)16(5,6)17(7)15(12,3)4;1-3-2;1-2/h8-11H,1-7H3;3H2,1-2H3;1-2H3
InChIKeyXIYBYUAXISDQGH-UHFFFAOYSA-N
XLogP6.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Ethane;6-ethyl-1,1,2,3,3,6-hexamethylcyclohepta[c]pyrrole
CID 143293118
2-Tert-butyl-6-methyl-6-propan-2-yl-1,3-dihydrocyclohepta[c]pyrrole
CID 143926455
(2E,3Z)-2-[(Z)-but-2-enylidene]-3-ethylidene-1,6,6-trimethylcyclohepta[b]pyrrole;ethane
CID 144063448
ethane;(2E,3Z)-3-ethylidene-1-methyl-2-propylidenespiro[cyclohepta[b]pyrrole-6,1'-cyclopropane]
CID 144413342
(4Z)-N-(3,3-dimethylbutyl)-N,2,6,7-tetramethyl-3-methylideneocta-4,6-dien-2-amine
CID 155001490
(4Z,6Z)-N-tert-butyl-N,2,6-trimethyl-3-methylideneocta-4,6-dien-2-amine
CID 166985462
6-Ethyl-1,1,2,3,3,6-hexamethylcyclohepta[c]pyrrole
CID 143293119
1,1,2,3,3,6,6-Heptamethylcyclohepta[c]pyrrole
CID 143495175
Tritert-butyl(cyclopenta-1,3-dien-1-ylmethyl)azanium
CID 175726032

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane?
The IUPAC name of ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane (CID 143495174) is ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane.
What is the SMILES notation for ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane?
The canonical SMILES for ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane is CC.CCC.CN1C(C)(C)C2=C(C=CC(C)(C)C=C2)C1(C)C.
What is the InChIKey of ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane?
The InChIKey is XIYBYUAXISDQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N.C3H8.C2H6/c1-14(2)10-8-12-13(9-11-14)16(5,6)17(7)15(12,3)4;1-3-2;1-2/h8-11H,1-7H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane?
ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane has a molecular weight of 305.55 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,2,3,3,6,6-heptamethylcyclohepta[c]pyrrole;propane is sourced from PubChem (CID 143495174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).