acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne

C30H53N — CID 144586969

IUPACacetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne
SMILESC#C.C#CC.CCCCC1C(C2CCCC2C)CCC2C3CCCCC3CCC21.CN
InChIInChI=1S/C24H42.C3H4.C2H2.CH5N/c1-3-4-10-21-22(19-12-7-8-17(19)2)15-16-23-20-11-6-5-9-18(20)13-14-24(21)23;1-3-2;2*1-2/h17-24H,3-16H2,1-2H3;1H,2H3;1-2H;2H2,1H3
InChIKeyBSABSYSXDMYUKB-UHFFFAOYSA-N
MW427.76 g/mol
LogP7.94
Rot. Bonds4

About acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne

acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne (PubChem CID 144586969) has the molecular formula C30H53N and a molecular weight of 427.76 g/mol. Its IUPAC name is acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne.

Molecular Properties

Compound Nameacetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne
PubChem CID144586969
Molecular FormulaC30H53N
Molecular Weight427.76 g/mol
Exact Mass427.42
IUPAC Nameacetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne
SMILESC#C.C#CC.CCCCC1C(C2CCCC2C)CCC2C3CCCCC3CCC21.CN
InChIInChI=1S/C24H42.C3H4.C2H2.CH5N/c1-3-4-10-21-22(19-12-7-8-17(19)2)15-16-23-20-11-6-5-9-18(20)13-14-24(21)23;1-3-2;2*1-2/h17-24H,3-16H2,1-2H3;1H,2H3;1-2H;2H2,1H3
InChIKeyBSABSYSXDMYUKB-UHFFFAOYSA-N
XLogP7.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne with MolForge

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Related Compounds

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butane;butylcyclohexane;1-cyclohexyl-2-methylcyclohexane;ethane;propane
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CID 90842882
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CID 140885757
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
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5-butyl-4-(3,4-diethylcyclohexyl)-6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 160646445
1-pentyl-2-prop-2-ynoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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Frequently Asked Questions

What is the IUPAC name of acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne?
The IUPAC name of acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne (CID 144586969) is acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne.
What is the SMILES notation for acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne?
The canonical SMILES for acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne is C#C.C#CC.CCCCC1C(C2CCCC2C)CCC2C3CCCCC3CCC21.CN.
What is the InChIKey of acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne?
The InChIKey is BSABSYSXDMYUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42.C3H4.C2H2.CH5N/c1-3-4-10-21-22(19-12-7-8-17(19)2)15-16-23-20-11-6-5-9-18(20)13-14-24(21)23;1-3-2;2*1-2/h17-24H,3-16H2,1-2H3;1H,2H3;1-2H;2H2,1H3.
What are the key properties of acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne?
acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne has a molecular weight of 427.76 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne is sourced from PubChem (CID 144586969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).