3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine

C27H46IN — CID 130311622

IUPAC3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine
SMILESCCC1CC2CC3C1C(C)CCC1(C)C(C(C)C1(N)I)C1(CC)CC(CC2C)C31
InChIInChI=1S/C27H46IN/c1-7-18-12-19-13-21-22(18)15(3)9-10-25(6)24(17(5)27(25,28)29)26(8-2)14-20(23(21)26)11-16(19)4/h15-24H,7-14,29H2,1-6H3
InChIKeyLANNQIBLKJDNPQ-UHFFFAOYSA-N
MW511.58 g/mol
LogP7.52
Rot. Bonds2

About 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine

3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine (PubChem CID 130311622) has the molecular formula C27H46IN and a molecular weight of 511.58 g/mol. Its IUPAC name is 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine.

Molecular Properties

Compound Name3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine
PubChem CID130311622
Molecular FormulaC27H46IN
Molecular Weight511.58 g/mol
Exact Mass511.27
IUPAC Name3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine
SMILESCCC1CC2CC3C1C(C)CCC1(C)C(C(C)C1(N)I)C1(CC)CC(CC2C)C31
InChIInChI=1S/C27H46IN/c1-7-18-12-19-13-21-22(18)15(3)9-10-25(6)24(17(5)27(25,28)29)26(8-2)14-20(23(21)26)11-16(19)4/h15-24H,7-14,29H2,1-6H3
InChIKeyLANNQIBLKJDNPQ-UHFFFAOYSA-N
XLogP7.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 59392103
3-ethyl-12,16-dimethyl-8-prop-1-ynyltetracyclo[7.7.1.02,12.05,17]heptadecane
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2,4-diethyl-4,7-dimethylcycloheptan-1-amine
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CID 22216270
trans-(1R,2S)-1-ethyl-2-methylcyclobutane
CID 59954453
2-ethyl-4-methylbicyclo[3.1.1]heptane
CID 148678391
9-ethyl-2,5-dimethyltricyclo[4.3.0.02,4]nonane
CID 123500239
(1S,2S,4S)-2-ethyl-1,4-dimethylcyclohexane
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ethane;2-ethyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 143769708
azane;ethane;1-ethyl-2-methylcyclobutane
CID 142223483
6-ethyl-8-methyltricyclo[3.3.0.02,4]octane
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Frequently Asked Questions

What is the IUPAC name of 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine?
The IUPAC name of 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine (CID 130311622) is 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine.
What is the SMILES notation for 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine?
The canonical SMILES for 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine is CCC1CC2CC3C1C(C)CCC1(C)C(C(C)C1(N)I)C1(CC)CC(CC2C)C31.
What is the InChIKey of 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine?
The InChIKey is LANNQIBLKJDNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46IN/c1-7-18-12-19-13-21-22(18)15(3)9-10-25(6)24(17(5)27(25,28)29)26(8-2)14-20(23(21)26)11-16(19)4/h15-24H,7-14,29H2,1-6H3.
What are the key properties of 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine?
3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine has a molecular weight of 511.58 g/mol, XLogP of 7.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diethyl-6-iodo-5,7,10,19-tetramethylpentacyclo[12.3.2.03,17.04,7.011,16]nonadecan-6-amine is sourced from PubChem (CID 130311622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).